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PUBCHEM-ZINC05591450

 MMsINC code: MMs03316001
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(N1CC(CCC1)C)C(CCC)C
InChI:   InChI=1/C12H23NO/c1-4-6-11(3)12(14)13-8-5-7-10(2)9-13/h10-11H,4-9H2,1-3H3/t10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.05438  SlogP: 2.6811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797623  Sterimol/B1: 3.16436  Sterimol/B2: 3.21948  Sterimol/B3: 3.89058
  Sterimol/B4: 4.80535  Sterimol/L: 14.352 
 
 Surface and Volume Properties
  Accessible surface: 444.65  Positive charged surface: 339.99  Negative charged surface: 104.66  Volume: 225.5
  Hydrophobic surface: 357.373  Hydrophilic surface: 87.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.