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NCID-ZINC02035228

 MMsINC code: MMs02378814
Type: Neutral
Formula: C12H23NO2
SMILES:   OC(=O)C1NCCCCCCCCCC1
InChI:   InChI=1/C12H23NO2/c14-12(15)11-9-7-5-3-1-2-4-6-8-10-13-11/h11,13H,1-10H2,(H,14,15)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.321 g/mol  logS: -2.88534  SlogP: 2.5537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159218  Sterimol/B1: 2.87494  Sterimol/B2: 3.17152  Sterimol/B3: 3.53884
  Sterimol/B4: 6.49138  Sterimol/L: 11.8194 
 
 Surface and Volume Properties
  Accessible surface: 423.424  Positive charged surface: 306.615  Negative charged surface: 116.81  Volume: 231
  Hydrophobic surface: 319.764  Hydrophilic surface: 103.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.