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CHEMBRIDGE-ZINC00030775

 MMsINC code: MMs00583706
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(NCC(C)C)CCC1CCCCC1
InChI:   InChI=1/C13H25NO/c1-11(2)10-14-13(15)9-8-12-6-4-3-5-7-12/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)=12.1589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -3.69227  SlogP: 3.1191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509339  Sterimol/B1: 2.53079  Sterimol/B2: 3.31488  Sterimol/B3: 4.01594
  Sterimol/B4: 4.03664  Sterimol/L: 16.1248 
 
 Surface and Volume Properties
  Accessible surface: 488.419  Positive charged surface: 384.016  Negative charged surface: 104.403  Volume: 243.875
  Hydrophobic surface: 404.999  Hydrophilic surface: 83.42
 
 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.