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PUBCHEM-ZINC05796215

 MMsINC code: MMs03389922
Type: Neutral
Formula: C13H23NO2
SMILES:   O(C(=O)CC1C2N(CCC1)CCCC2)CC
InChI:   InChI=1/C13H23NO2/c1-2-16-13(15)10-11-6-5-9-14-8-4-3-7-12(11)14/h11-12H,2-10H2,1H3/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=26.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.332 g/mol  logS: -1.48859  SlogP: 2.2041  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119092  Sterimol/B1: 2.53085  Sterimol/B2: 3.58566  Sterimol/B3: 4.42432
  Sterimol/B4: 5.84535  Sterimol/L: 14.0652 
 
 Surface and Volume Properties
  Accessible surface: 459.197  Positive charged surface: 370.644  Negative charged surface: 88.5534  Volume: 240.125
  Hydrophobic surface: 406.548  Hydrophilic surface: 52.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03389923
PUBCHEM-ZINC05796215