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PUBCHEM-ZINC03870084

 MMsINC code: MMs03079228
Type: Ionized
Formula: C7H10NO4-
SMILES:   O=C(NC(CCC=O)C(=O)[O-])C
InChI:   InChI=1/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=18.5243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.16 g/mol  logS: -0.143  SlogP: -1.7799  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13092  Sterimol/B1: 2.64658  Sterimol/B2: 3.28174  Sterimol/B3: 3.40518
  Sterimol/B4: 6.0976  Sterimol/L: 10.4218 
 
 Surface and Volume Properties
  Accessible surface: 360.903  Positive charged surface: 200.59  Negative charged surface: 160.313  Volume: 155.125
  Hydrophobic surface: 169.048  Hydrophilic surface: 191.855
 
 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:


MMs03079227
PUBCHEM-ZINC03870084