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ANALYTICONDISCOVERY-ZINC05414809

 MMsINC code: MMs00037045
Type: Ionized
Formula: C14H24NO3-
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)[O-])C(C)(C)C
InChI:   InChI=1/C14H25NO3/c1-5-10-9-15(13(18)14(2,3)4)7-6-11(10)8-12(16)17/h10-11H,5-9H2,1-4H3,(H,16,17)/p-1/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=37.2503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.35 g/mol  logS: -1.7537  SlogP: 1.0472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165224  Sterimol/B1: 2.06308  Sterimol/B2: 3.39364  Sterimol/B3: 4.27179
  Sterimol/B4: 7.74249  Sterimol/L: 13.5506 
 
 Surface and Volume Properties
  Accessible surface: 474.433  Positive charged surface: 320.788  Negative charged surface: 153.645  Volume: 266.5
  Hydrophobic surface: 304.456  Hydrophilic surface: 169.977
 
 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:


MMs00037044
ANALYTICONDISCOVERY-ZINC05414809