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ACROSORGANICS-ZINC00142380

 MMsINC code: MMs00004486
Type: Neutral
Formula: C10H9NO2
SMILES:   OC(=O)c1n(c2c(c1)cccc2)C
InChI:   InChI=1/C10H9NO2/c1-11-8-5-3-2-4-7(8)6-9(11)10(12)13/h2-6H,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.187 g/mol  logS: -1.69111  SlogP: 2.2357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117054  Sterimol/B1: 2.10225  Sterimol/B2: 2.24615  Sterimol/B3: 2.51293
  Sterimol/B4: 6.01488  Sterimol/L: 11.6571 
 
 Surface and Volume Properties
  Accessible surface: 360.756  Positive charged surface: 213.708  Negative charged surface: 141.488  Volume: 167.625
  Hydrophobic surface: 262.553  Hydrophilic surface: 98.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00004487
ACROSORGANICS-ZINC00142380