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CHEMDIV-ZINC04320898

 MMsINC code: MMs00934133
Type: Ionized
Formula: C8H14NO4-
SMILES:   O(CC(C)C)C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C8H15NO4/c1-5(2)4-13-8(12)9-6(3)7(10)11/h5-6H,4H2,1-3H3,(H,9,12)(H,10,11)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=4.65812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.203 g/mol  logS: -1.15418  SlogP: -0.493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812517  Sterimol/B1: 2.53573  Sterimol/B2: 3.03075  Sterimol/B3: 3.59189
  Sterimol/B4: 4.43999  Sterimol/L: 13.6289 
 
 Surface and Volume Properties
  Accessible surface: 411.966  Positive charged surface: 264.663  Negative charged surface: 147.303  Volume: 181.375
  Hydrophobic surface: 220.807  Hydrophilic surface: 191.159
 
 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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MMs00934132
CHEMDIV-ZINC04320898