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PUBCHEM-ZINC04204081

 MMsINC code: MMs03099967
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)C1(CNCC1CC)C
InChI:   InChI=1/C8H15NO2/c1-3-6-4-9-5-8(6,2)7(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)/t6-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.37917  SlogP: 0.7067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.382879  Sterimol/B1: 3.30051  Sterimol/B2: 3.86199  Sterimol/B3: 3.94981
  Sterimol/B4: 4.2567  Sterimol/L: 9.44504 
 
 Surface and Volume Properties
  Accessible surface: 339.105  Positive charged surface: 251.372  Negative charged surface: 87.7327  Volume: 161
  Hydrophobic surface: 200.406  Hydrophilic surface: 138.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.