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PUBCHEM-ZINC06884380

 MMsINC code: MMs03888701
Type: Ionized
Formula: C12H22NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(C(C)C)CCC(=O)[O-]
InChI:   InChI=1/C12H23NO4/c1-8(2)9(6-7-10(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)=2.29129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -1.89229  SlogP: 1.0658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102662  Sterimol/B1: 2.43403  Sterimol/B2: 3.38046  Sterimol/B3: 3.67771
  Sterimol/B4: 9.18345  Sterimol/L: 12.5165 
 
 Surface and Volume Properties
  Accessible surface: 498.447  Positive charged surface: 329.457  Negative charged surface: 168.991  Volume: 251.625
  Hydrophobic surface: 293.946  Hydrophilic surface: 204.501
 
 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:


MMs03888700
PUBCHEM-ZINC06884380