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ENAMINE-ZINC01689649

 MMsINC code: MMs01243396
Type: Neutral
Formula: C8H5NO6
SMILES:   O1c2cc(C(O)=O)c([N+](=O)[O-])cc2OC1
InChI:   InChI=1/C8H5NO6/c10-8(11)4-1-6-7(15-3-14-6)2-5(4)9(12)13/h1-2H,3H2,(H,10,11)

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Potential Energy
Epot(MMFF94)=55.5051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.129 g/mol  logS: -2.09961  SlogP: 1.0217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274005  Sterimol/B1: 2.34624  Sterimol/B2: 2.81727  Sterimol/B3: 2.90444
  Sterimol/B4: 5.88409  Sterimol/L: 11.0414 
 
 Surface and Volume Properties
  Accessible surface: 355.79  Positive charged surface: 185.413  Negative charged surface: 170.377  Volume: 158.5
  Hydrophobic surface: 141.691  Hydrophilic surface: 214.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01243397
ENAMINE-ZINC01689649