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PUBCHEM-ZINC03934551

 MMsINC code: MMs03084819
Type: Ionized
Formula: C29H28ClFN3O4-
SMILES:   Clc1ccc(cc1)-c1nn(c2nc(C(C)C)c(\C=C\C(O)CC(O)CC(=O)[O-])c(c1
2)-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)/p-1/b13-12+/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.011 g/mol  logS: -8.52257  SlogP: 4.8425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10095  Sterimol/B1: 2.73576  Sterimol/B2: 2.90131  Sterimol/B3: 5.29666
  Sterimol/B4: 11.5683  Sterimol/L: 17.0245 
 
 Surface and Volume Properties
  Accessible surface: 798.746  Positive charged surface: 480.722  Negative charged surface: 314.95  Volume: 495.5
  Hydrophobic surface: 599.424  Hydrophilic surface: 199.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03084818
PUBCHEM-ZINC03934551