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PUBCHEM-ZINC02748045

 MMsINC code: MMs02915952
Type: Neutral
Formula: C11H19NO
SMILES:   O=C(NC1CCCC1)C1CCCC1
InChI:   InChI=1/C11H19NO/c13-11(9-5-1-2-6-9)12-10-7-3-4-8-10/h9-10H,1-8H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.279 g/mol  logS: -2.05833  SlogP: 2.2354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823005  Sterimol/B1: 2.3498  Sterimol/B2: 3.01681  Sterimol/B3: 3.53305
  Sterimol/B4: 4.57831  Sterimol/L: 12.7515 
 
 Surface and Volume Properties
  Accessible surface: 418.178  Positive charged surface: 322.191  Negative charged surface: 95.9871  Volume: 198
  Hydrophobic surface: 387.345  Hydrophilic surface: 30.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.