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APOLLO-ZINC00158792

 MMsINC code: MMs00045115
Type: Neutral
Formula: C10H7NO3
SMILES:   o1cncc1-c1ccc(cc1)C(O)=O
InChI:   InChI=1/C10H7NO3/c12-10(13)8-3-1-7(2-4-8)9-5-11-6-14-9/h1-6H,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.17 g/mol  logS: -2.56399  SlogP: 2.0398  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.17695e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09943  Sterimol/B3: 2.51495
  Sterimol/B4: 4.9477  Sterimol/L: 13.2027 
 
 Surface and Volume Properties
  Accessible surface: 366.501  Positive charged surface: 229.688  Negative charged surface: 136.813  Volume: 171.25
  Hydrophobic surface: 204.78  Hydrophilic surface: 161.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00045116
APOLLO-ZINC00158792