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PUBCHEM-ZINC03934551

 MMsINC code: MMs03084818
Type: Neutral
Formula: C29H29ClFN3O4
SMILES:   Clc1ccc(cc1)-c1nn(c2nc(C(C)C)c(\C=C\C(O)CC(O)CC(O)=O)c(c12)-
c1ccc(F)cc1)C
InChI:   InChI=1/C29H29ClFN3O4/c1-16(2)27-23(13-12-21(35)14-22(36)15-24(37)38)25(17-6-10-20(31)11-7-17)26-28(33-34(3)29(26)32-27)18-4-8-19(30)9-5-18/h4-13,16,21-22,35-36H,14-15H2,1-3H3,(H,37,38)/b13-12+/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.019 g/mol  logS: -8.26212  SlogP: 6.1772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944821  Sterimol/B1: 2.46345  Sterimol/B2: 2.81021  Sterimol/B3: 5.32635
  Sterimol/B4: 11.9457  Sterimol/L: 17.4445 
 
 Surface and Volume Properties
  Accessible surface: 807.609  Positive charged surface: 491.934  Negative charged surface: 310.354  Volume: 495.375
  Hydrophobic surface: 587.108  Hydrophilic surface: 220.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03084819
PUBCHEM-ZINC03934551