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NCID-ZINC01737903

 MMsINC code: MMs02358639
Type: Ionized
Formula: C7H9NO5-2
SMILES:   O=C(NC(C(C(=O)[O-])C)C(=O)[O-])C
InChI:   InChI=1/C7H11NO5/c1-3(6(10)11)5(7(12)13)8-4(2)9/h3,5H,1-2H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t3-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=38.1104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.151 g/mol  logS: -0.36674  SlogP: -3.373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255137  Sterimol/B1: 2.00761  Sterimol/B2: 2.49901  Sterimol/B3: 4.89973
  Sterimol/B4: 5.36064  Sterimol/L: 10.9217 
 
 Surface and Volume Properties
  Accessible surface: 359.141  Positive charged surface: 167.308  Negative charged surface: 191.833  Volume: 159.125
  Hydrophobic surface: 146.286  Hydrophilic surface: 212.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs02358638
NCID-ZINC01737903