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NCID-ZINC04722153

 MMsINC code: MMs02397443
Type: Neutral
Formula: C8H7NO5
SMILES:   Oc1c([N+](=O)[O-])c(ccc1C)C(O)=O
InChI:   InChI=1/C8H7NO5/c1-4-2-3-5(8(11)12)6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=44.0095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.146 g/mol  logS: -1.94303  SlogP: 1.30702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389545  Sterimol/B1: 2.80484  Sterimol/B2: 2.92261  Sterimol/B3: 3.59958
  Sterimol/B4: 4.91137  Sterimol/L: 10.679 
 
 Surface and Volume Properties
  Accessible surface: 360.212  Positive charged surface: 176.082  Negative charged surface: 184.13  Volume: 158.625
  Hydrophobic surface: 162.837  Hydrophilic surface: 197.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs02397444
NCID-ZINC04722153