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PUBCHEM-ZINC02951097

 MMsINC code: MMs02965487
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(NC1CCCCCC1)C(CC)CC
InChI:   InChI=1/C13H25NO/c1-3-11(4-2)13(15)14-12-9-7-5-6-8-10-12/h11-12H,3-10H2,1-2H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -3.19081  SlogP: 3.2616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833191  Sterimol/B1: 2.92112  Sterimol/B2: 3.11948  Sterimol/B3: 3.69612
  Sterimol/B4: 5.1852  Sterimol/L: 14.0145 
 
 Surface and Volume Properties
  Accessible surface: 451.996  Positive charged surface: 340.553  Negative charged surface: 111.443  Volume: 240.125
  Hydrophobic surface: 379.319  Hydrophilic surface: 72.677
 
 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.