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PUBCHEM-ZINC00312156

 MMsINC code: MMs02652587
Type: Neutral
Formula: C14H25NO
SMILES:   O=C(NC1CCCC1)CCC1CCCCC1
InChI:   InChI=1/C14H25NO/c16-14(15-13-8-4-5-9-13)11-10-12-6-2-1-3-7-12/h12-13H,1-11H2,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.36 g/mol  logS: -3.91744  SlogP: 3.4057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490754  Sterimol/B1: 3.14219  Sterimol/B2: 3.45561  Sterimol/B3: 3.48471
  Sterimol/B4: 4.34433  Sterimol/L: 15.8637 
 
 Surface and Volume Properties
  Accessible surface: 492.495  Positive charged surface: 391.154  Negative charged surface: 101.341  Volume: 249
  Hydrophobic surface: 452.64  Hydrophilic surface: 39.855
 
 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.