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ANALYTICONDISCOVERY-ZINC05412832

 MMsINC code: MMs00036585
Type: Ionized
Formula: C15H26NO3-
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)[O-])CCCCC
InChI:   InChI=1/C15H27NO3/c1-3-5-6-7-14(17)16-9-8-13(10-15(18)19)12(4-2)11-16/h12-13H,3-11H2,1-2H3,(H,18,19)/p-1/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=15.6586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -2.89582  SlogP: 1.5814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758472  Sterimol/B1: 2.66402  Sterimol/B2: 4.12608  Sterimol/B3: 4.67508
  Sterimol/B4: 5.66781  Sterimol/L: 16.9591 
 
 Surface and Volume Properties
  Accessible surface: 537.014  Positive charged surface: 389.26  Negative charged surface: 147.754  Volume: 286.75
  Hydrophobic surface: 384.351  Hydrophilic surface: 152.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00036584
ANALYTICONDISCOVERY-ZINC05412832