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OAKWOOD-ZINC02578582

 MMsINC code: MMs02546878
Type: Ionized
Formula: C11H20NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(CCC)CC(=O)[O-]
InChI:   InChI=1/C11H21NO4/c1-5-6-8(7-9(13)14)12-10(15)16-11(2,3)4/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-7.18807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.284 g/mol  logS: -2.00397  SlogP: 0.8198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121835  Sterimol/B1: 2.43115  Sterimol/B2: 3.58338  Sterimol/B3: 3.60869
  Sterimol/B4: 8.61387  Sterimol/L: 12.0559 
 
 Surface and Volume Properties
  Accessible surface: 476.965  Positive charged surface: 315.48  Negative charged surface: 161.485  Volume: 233.625
  Hydrophobic surface: 289.882  Hydrophilic surface: 187.083
 
 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:


MMs02546877
OAKWOOD-ZINC02578582