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ACROSORGANICS-ZINC00155676

 MMsINC code: MMs00005213
Type: Neutral
Formula: C9H7NO3
SMILES:   Oc1cc2cc([nH]c2cc1)C(O)=O
InChI:   InChI=1/C9H7NO3/c11-6-1-2-7-5(3-6)4-8(10-7)9(12)13/h1-4,10-11H,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.159 g/mol  logS: -1.43515  SlogP: 1.5717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00421795  Sterimol/B1: 2.13602  Sterimol/B2: 2.18045  Sterimol/B3: 3.09832
  Sterimol/B4: 4.80905  Sterimol/L: 12.1371 
 
 Surface and Volume Properties
  Accessible surface: 353.818  Positive charged surface: 191.472  Negative charged surface: 156.534  Volume: 155.875
  Hydrophobic surface: 173.779  Hydrophilic surface: 180.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00005214
ACROSORGANICS-ZINC00155676