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NCID-ZINC04972494

 MMsINC code: MMs02421215
Type: Ionized
Formula: C7H12NO4-
SMILES:   O(C)C1(OC)CC(NC1)C(=O)[O-]
InChI:   InChI=1/C7H13NO4/c1-11-7(12-2)3-5(6(9)10)8-4-7/h5,8H,3-4H2,1-2H3,(H,9,10)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=58.2717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.176 g/mol  logS: -0.30562  SlogP: -1.9127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192209  Sterimol/B1: 2.23523  Sterimol/B2: 2.94578  Sterimol/B3: 3.62437
  Sterimol/B4: 5.81079  Sterimol/L: 9.86894 
 
 Surface and Volume Properties
  Accessible surface: 351.42  Positive charged surface: 261.097  Negative charged surface: 90.3224  Volume: 159.625
  Hydrophobic surface: 231.855  Hydrophilic surface: 119.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02421214
NCID-ZINC04972494