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ACROSORGANICS-ZINC00145536

 MMsINC code: MMs00004507
Type: Neutral
Formula: C9H7NO2
SMILES:   OC(=O)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.16 g/mol  logS: -1.7971  SlogP: 1.8661  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.44182e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09783  Sterimol/B3: 3.33301
  Sterimol/B4: 4.5723  Sterimol/L: 11.486 
 
 Surface and Volume Properties
  Accessible surface: 342.392  Positive charged surface: 175.558  Negative charged surface: 161.27  Volume: 147.875
  Hydrophobic surface: 212.977  Hydrophilic surface: 129.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00004508
ACROSORGANICS-ZINC00145536