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IBS-ZINC02171892

 MMsINC code: MMs01797800
Type: Ionized
Formula: C7H10NO5-
SMILES:   O(C(=O)C(NC(=O)C)C(=O)[O-])CC
InChI:   InChI=1/C7H11NO5/c1-3-13-7(12)5(6(10)11)8-4(2)9/h5H,3H2,1-2H3,(H,8,9)(H,10,11)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=18.1866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.159 g/mol  logS: -0.76214  SlogP: -2.1959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836868  Sterimol/B1: 2.55906  Sterimol/B2: 3.06617  Sterimol/B3: 3.84792
  Sterimol/B4: 5.7031  Sterimol/L: 11.9685 
 
 Surface and Volume Properties
  Accessible surface: 390.31  Positive charged surface: 220.073  Negative charged surface: 170.237  Volume: 163.375
  Hydrophobic surface: 206.559  Hydrophilic surface: 183.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01797799
IBS-ZINC02171892