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PUBCHEM-ZINC00873816

 MMsINC code: MMs02740331
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=O)CCc1nc(ccc1)C
InChI:   InChI=1/C9H11NO2/c1-7-3-2-4-8(10-7)5-6-9(11)12/h2-4H,5-6H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -0.50584  SlogP: 1.40719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542849  Sterimol/B1: 2.28201  Sterimol/B2: 2.9724  Sterimol/B3: 2.99696
  Sterimol/B4: 6.12078  Sterimol/L: 11.9548 
 
 Surface and Volume Properties
  Accessible surface: 377.34  Positive charged surface: 236.215  Negative charged surface: 141.125  Volume: 166
  Hydrophobic surface: 273.59  Hydrophilic surface: 103.75
 
 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


MMs02740332
PUBCHEM-ZINC00873816