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PUBCHEM-ZINC02036984

 MMsINC code: MMs02861601
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(NCCCC)C(CCCC)CC
InChI:   InChI=1/C12H25NO/c1-4-7-9-11(6-3)12(14)13-10-8-5-2/h11H,4-10H2,1-3H3,(H,13,14)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.67059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -3.27909  SlogP: 3.1191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465138  Sterimol/B1: 2.23306  Sterimol/B2: 2.57195  Sterimol/B3: 3.33785
  Sterimol/B4: 8.49457  Sterimol/L: 15.4481 
 
 Surface and Volume Properties
  Accessible surface: 498.818  Positive charged surface: 387.58  Negative charged surface: 111.238  Volume: 237.625
  Hydrophobic surface: 400.042  Hydrophilic surface: 98.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.