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PUBCHEM-ZINC03594266

 MMsINC code: MMs03018268
Type: Neutral
Formula: C8H13NO2
SMILES:   OC(=O)C(N)C=1CCCCC=1
InChI:   InChI=1/C8H13NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h4,7H,1-3,5,9H2,(H,10,11)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -1.04972  SlogP: 0.8987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304421  Sterimol/B1: 3.27842  Sterimol/B2: 3.67351  Sterimol/B3: 3.71322
  Sterimol/B4: 3.8387  Sterimol/L: 9.83415 
 
 Surface and Volume Properties
  Accessible surface: 346.455  Positive charged surface: 244.907  Negative charged surface: 101.548  Volume: 154.625
  Hydrophobic surface: 192.956  Hydrophilic surface: 153.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.