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ANALYTICONDISCOVERY-ZINC05414795

 MMsINC code: MMs00037036
Type: Neutral
Formula: C11H19NO3
SMILES:   OC(=O)CC1CCN(CC1CC)C(=O)C
InChI:   InChI=1/C11H19NO3/c1-3-9-7-12(8(2)13)5-4-10(9)6-11(14)15/h9-10H,3-7H2,1-2H3,(H,14,15)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=43.5331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.277 g/mol  logS: -0.88794  SlogP: 1.3557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168681  Sterimol/B1: 2.23195  Sterimol/B2: 2.61597  Sterimol/B3: 4.43199
  Sterimol/B4: 6.76767  Sterimol/L: 12.3937 
 
 Surface and Volume Properties
  Accessible surface: 411.891  Positive charged surface: 288.124  Negative charged surface: 123.767  Volume: 213.625
  Hydrophobic surface: 268.825  Hydrophilic surface: 143.066
 
 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


MMs00037037
ANALYTICONDISCOVERY-ZINC05414795