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ASINEX-ZINC00332977

 MMsINC code: MMs00119884
Type: Neutral
Formula: C12H11NO3
SMILES:   O(C)c1cc2nc(C)c(cc2cc1)C(O)=O
InChI:   InChI=1/C12H11NO3/c1-7-10(12(14)15)5-8-3-4-9(16-2)6-11(8)13-7/h3-6H,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -2.30659  SlogP: 2.25002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110686  Sterimol/B1: 2.36822  Sterimol/B2: 2.45384  Sterimol/B3: 2.50475
  Sterimol/B4: 5.97124  Sterimol/L: 13.7213 
 
 Surface and Volume Properties
  Accessible surface: 416.919  Positive charged surface: 275.203  Negative charged surface: 136.155  Volume: 201.125
  Hydrophobic surface: 303.552  Hydrophilic surface: 113.367
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00119885
ASINEX-ZINC00332977