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ASINEX-ZINC00810226

 MMsINC code: MMs00174976
Type: Neutral
Formula: C9H7NO6
SMILES:   O1c2c(OCC1C(O)=O)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C9H7NO6/c11-9(12)8-4-15-7-3-5(10(13)14)1-2-6(7)16-8/h1-3,8H,4H2,(H,11,12)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=57.7302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.156 g/mol  logS: -2.42055  SlogP: 0.8192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247023  Sterimol/B1: 2.85353  Sterimol/B2: 2.91666  Sterimol/B3: 2.97783
  Sterimol/B4: 4.83465  Sterimol/L: 13.6696 
 
 Surface and Volume Properties
  Accessible surface: 392.328  Positive charged surface: 195.496  Negative charged surface: 196.831  Volume: 175.75
  Hydrophobic surface: 192.392  Hydrophilic surface: 199.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00174977
ASINEX-ZINC00810226