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APOLLO-ZINC03880877

 MMsINC code: MMs00056225
Type: Neutral
Formula: C9H15NO2
SMILES:   OC(=O)C1N(CC1)C1CCCC1
InChI:   InChI=1/C9H15NO2/c11-9(12)8-5-6-10(8)7-3-1-2-4-7/h7-8H,1-6H2,(H,11,12)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=34.0571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -0.7908  SlogP: 1.0879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11339  Sterimol/B1: 2.85175  Sterimol/B2: 3.05805  Sterimol/B3: 3.73665
  Sterimol/B4: 4.21045  Sterimol/L: 10.6032 
 
 Surface and Volume Properties
  Accessible surface: 370.522  Positive charged surface: 194.356  Negative charged surface: 80.1966  Volume: 171.75
  Hydrophobic surface: 271.403  Hydrophilic surface: 99.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.