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IBS-ZINC05470424

 MMsINC code: MMs01950935
Type: Neutral
Formula: C9H11NO2
SMILES:   o1nc(c2c1CCCC2=O)CC
InChI:   InChI=1/C9H11NO2/c1-2-6-9-7(11)4-3-5-8(9)12-10-6/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.27178  SlogP: 1.75594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107249  Sterimol/B1: 2.33955  Sterimol/B2: 3.58758  Sterimol/B3: 3.62101
  Sterimol/B4: 4.37084  Sterimol/L: 10.8955 
 
 Surface and Volume Properties
  Accessible surface: 346.002  Positive charged surface: 228.025  Negative charged surface: 117.977  Volume: 159.5
  Hydrophobic surface: 266.128  Hydrophilic surface: 79.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.