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PUBCHEM-ZINC05954935

 MMsINC code: MMs03458770
Type: Neutral
Formula: C10H19NO
SMILES:   OC1CC(NC2C1CCCC2)C
InChI:   InChI=1/C10H19NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-12H,2-6H2,1H3/t7-,8+,9+,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.57225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -1.17846  SlogP: 1.2879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124126  Sterimol/B1: 2.86122  Sterimol/B2: 2.99502  Sterimol/B3: 3.0078
  Sterimol/B4: 5.89333  Sterimol/L: 11.1328 
 
 Surface and Volume Properties
  Accessible surface: 374.931  Positive charged surface: 299.537  Negative charged surface: 75.3936  Volume: 183
  Hydrophobic surface: 294.908  Hydrophilic surface: 80.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03458771
PUBCHEM-ZINC05954935