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PUBCHEM-ZINC03869294

 MMsINC code: MMs03078420
Type: Ionized
Formula: C10H9NO5-2
SMILES:   O(C(C(=O)[O-])=C)C1C=C(C=CC1N)C(=O)[O-]
InChI:   InChI=1/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=66.8745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.184 g/mol  logS: -1.54719  SlogP: -2.7914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107496  Sterimol/B1: 2.53659  Sterimol/B2: 3.16843  Sterimol/B3: 3.52012
  Sterimol/B4: 6.23799  Sterimol/L: 12.3563 
 
 Surface and Volume Properties
  Accessible surface: 405.597  Positive charged surface: 187.836  Negative charged surface: 217.761  Volume: 195.5
  Hydrophobic surface: 118.976  Hydrophilic surface: 286.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03078419
PUBCHEM-ZINC03869294