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PUBCHEM-ZINC06041625

 MMsINC code: MMs03508811
Type: Neutral
Formula: C11H23NO
SMILES:   O=C(NC(CC)C)CCCCCC
InChI:   InChI=1/C11H23NO/c1-4-6-7-8-9-11(13)12-10(3)5-2/h10H,4-9H2,1-3H3,(H,12,13)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.734289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.311 g/mol  logS: -2.88931  SlogP: 2.8715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429687  Sterimol/B1: 2.60345  Sterimol/B2: 3.45893  Sterimol/B3: 3.99082
  Sterimol/B4: 3.9921  Sterimol/L: 15.8571 
 
 Surface and Volume Properties
  Accessible surface: 475.122  Positive charged surface: 365.802  Negative charged surface: 109.32  Volume: 221.75
  Hydrophobic surface: 372  Hydrophilic surface: 103.122
 
 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.