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PUBCHEM-ZINC02953198

 MMsINC code: MMs02965948
Type: Neutral
Formula: C29H22FN3O4
SMILES:   Fc1ccccc1NC(=O)C/1=Cc2c(O\C\1=N\c1ccc(Oc3ccccc3)cc1)c(ncc2CO
)C
InChI:   InChI=1/C29H22FN3O4/c1-18-27-23(19(17-34)16-31-18)15-24(28(35)33-26-10-6-5-9-25(26)30)29(37-27)32-20-11-13-22(14-12-20)36-21-7-3-2-4-8-21/h2-16,34H,17H2,1H3,(H,33,35)/b32-29-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.51 g/mol  logS: -7.59961  SlogP: 6.22482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373209  Sterimol/B1: 2.42559  Sterimol/B2: 2.5654  Sterimol/B3: 4.58796
  Sterimol/B4: 13.4904  Sterimol/L: 19.4284 
 
 Surface and Volume Properties
  Accessible surface: 775.711  Positive charged surface: 472.296  Negative charged surface: 303.415  Volume: 454.375
  Hydrophobic surface: 671.136  Hydrophilic surface: 104.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.