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OAKWOOD-ZINC02572715

 MMsINC code: MMs02546452
Type: Ionized
Formula: C12H22NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)C)CC(=O)[O-]
InChI:   InChI=1/C12H23NO4/c1-8(2)6-9(7-10(14)15)13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.61399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -2.51919  SlogP: 1.0658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107589  Sterimol/B1: 2.18058  Sterimol/B2: 3.6627  Sterimol/B3: 4.68493
  Sterimol/B4: 6.75006  Sterimol/L: 13.5437 
 
 Surface and Volume Properties
  Accessible surface: 497.499  Positive charged surface: 331.906  Negative charged surface: 165.594  Volume: 249.625
  Hydrophobic surface: 303.295  Hydrophilic surface: 194.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02546451
OAKWOOD-ZINC02572715