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PUBCHEM-ZINC06040783

 MMsINC code: MMs03508757
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(N1CCCCCC1)CCCCCC
InChI:   InChI=1/C13H25NO/c1-2-3-4-7-10-13(15)14-11-8-5-6-9-12-14/h2-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -2.88305  SlogP: 3.3594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622407  Sterimol/B1: 2.99784  Sterimol/B2: 3.65409  Sterimol/B3: 3.8809
  Sterimol/B4: 4.39811  Sterimol/L: 15.6475 
 
 Surface and Volume Properties
  Accessible surface: 479.883  Positive charged surface: 388.763  Negative charged surface: 91.1193  Volume: 243.625
  Hydrophobic surface: 432.978  Hydrophilic surface: 46.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.