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PUBCHEM-ZINC06020387

 MMsINC code: MMs03495462
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(CC(=O)c1cccnc1)C
InChI:   InChI=1/C9H11NO2/c1-7(11)5-9(12)8-3-2-4-10-6-8/h2-4,6-7,11H,5H2,1H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -0.43824  SlogP: 1.0352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342703  Sterimol/B1: 2.37377  Sterimol/B2: 2.82619  Sterimol/B3: 2.93175
  Sterimol/B4: 4.26599  Sterimol/L: 12.4893 
 
 Surface and Volume Properties
  Accessible surface: 367.531  Positive charged surface: 256.769  Negative charged surface: 110.761  Volume: 165.875
  Hydrophobic surface: 257.314  Hydrophilic surface: 110.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.