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PUBCHEM-ZINC06041286

 MMsINC code: MMs03508787
Type: Neutral
Formula: C12H23NO2
SMILES:   O1CCCC1CNC(=O)CCCCCC
InChI:   InChI=1/C12H23NO2/c1-2-3-4-5-8-12(14)13-10-11-7-6-9-15-11/h11H,2-10H2,1H3,(H,13,14)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.321 g/mol  logS: -2.72814  SlogP: 2.252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250821  Sterimol/B1: 2.57369  Sterimol/B2: 3.15024  Sterimol/B3: 3.15213
  Sterimol/B4: 3.65453  Sterimol/L: 18.1563 
 
 Surface and Volume Properties
  Accessible surface: 503.969  Positive charged surface: 411.03  Negative charged surface: 92.939  Volume: 235.75
  Hydrophobic surface: 424.265  Hydrophilic surface: 79.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.