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PUBCHEM-ZINC05494855

 MMsINC code: MMs03286118
Type: Neutral
Formula: C12H21NO2
SMILES:   OC(=O)C1CCCCC1N1CCCCC1
InChI:   InChI=1/C12H21NO2/c14-12(15)10-6-2-3-7-11(10)13-8-4-1-5-9-13/h10-11H,1-9H2,(H,14,15)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=22.4827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.305 g/mol  logS: -1.26427  SlogP: 2.1157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18894  Sterimol/B1: 3.27243  Sterimol/B2: 4.07606  Sterimol/B3: 4.14973
  Sterimol/B4: 5.65289  Sterimol/L: 11.818 
 
 Surface and Volume Properties
  Accessible surface: 415.453  Positive charged surface: 324.488  Negative charged surface: 90.9648  Volume: 219.125
  Hydrophobic surface: 336.864  Hydrophilic surface: 78.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.