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PUBCHEM-ZINC05838883

 MMsINC code: MMs03409582
Type: Ionized
Formula: C7H8NO6-
SMILES:   OC1=CC(O)(CC(NO)C1=O)C(=O)[O-]
InChI:   InChI=1/C7H9NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h2-3,8-9,13-14H,1H2,(H,11,12)/p-1/t3-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=53.6605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.142 g/mol  logS: -0.0009  SlogP: -2.7705  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168514  Sterimol/B1: 2.5677  Sterimol/B2: 3.23836  Sterimol/B3: 3.73394
  Sterimol/B4: 5.97971  Sterimol/L: 10.5219 
 
 Surface and Volume Properties
  Accessible surface: 348.908  Positive charged surface: 181.479  Negative charged surface: 167.429  Volume: 157
  Hydrophobic surface: 74.4652  Hydrophilic surface: 274.4428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 2  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:


MMs03409579
PUBCHEM-ZINC05838883