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PUBCHEM-ZINC04202557

 MMsINC code: MMs03098880
Type: Ionized
Formula: C12H20NO4-
SMILES:   O(C(C)(C)C)C(=O)NC1CCCCC1C(=O)[O-]
InChI:   InChI=1/C12H21NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/p-1/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.82862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.295 g/mol  logS: -2.1037  SlogP: 0.8198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828088  Sterimol/B1: 2.06295  Sterimol/B2: 3.99752  Sterimol/B3: 4.78662
  Sterimol/B4: 5.19769  Sterimol/L: 13.633 
 
 Surface and Volume Properties
  Accessible surface: 476.613  Positive charged surface: 330.5  Negative charged surface: 146.113  Volume: 237
  Hydrophobic surface: 324.444  Hydrophilic surface: 152.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03098879
PUBCHEM-ZINC04202557