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NCID-ZINC01760927

 MMsINC code: MMs02367219
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.388 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: 0.342892  Sterimol/B1: 2.6962  Sterimol/B2: 3.11685  Sterimol/B3: 4.54603
  Sterimol/B4: 7.29705  Sterimol/L: 10.0078 
 
 Surface and Volume Properties
  Accessible surface: 407.577  Positive charged surface: 308.408  Negative charged surface: 99.1688  Volume: 225.125
  Hydrophobic surface: 333.697  Hydrophilic surface: 73.88
 
 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


MMs02367220
NCID-ZINC01760927