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SIAL-ZINC02164000

 MMsINC code: MMs03913944
Type: Neutral
Formula: C18H13NO3
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1cc(ccc1)C(O)=O
InChI:   InChI=1/C18H13NO3/c20-17-9-8-12-4-1-2-7-15(12)16(17)11-19-14-6-3-5-13(10-14)18(21)22/h1-11,20H,(H,21,22)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.306 g/mol  logS: -4.79495  SlogP: 3.9942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382429  Sterimol/B1: 2.7393  Sterimol/B2: 3.1804  Sterimol/B3: 3.78479
  Sterimol/B4: 6.77361  Sterimol/L: 16.3926 
 
 Surface and Volume Properties
  Accessible surface: 530.37  Positive charged surface: 287.509  Negative charged surface: 231.79  Volume: 274
  Hydrophobic surface: 384.53  Hydrophilic surface: 145.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03913945
SIAL-ZINC02164000