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PUBCHEM-ZINC06039653

 MMsINC code: MMs03508488
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(NC1CCCCCC1)CCCC
InChI:   InChI=1/C12H23NO/c1-2-3-10-12(14)13-11-8-6-4-5-7-9-11/h11H,2-10H2,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.98904  SlogP: 3.0156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500759  Sterimol/B1: 2.83204  Sterimol/B2: 3.3159  Sterimol/B3: 3.59164
  Sterimol/B4: 4.35837  Sterimol/L: 15.4232 
 
 Surface and Volume Properties
  Accessible surface: 459.334  Positive charged surface: 358.658  Negative charged surface: 100.676  Volume: 223.625
  Hydrophobic surface: 396.222  Hydrophilic surface: 63.112
 
 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.