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PUBCHEM-ZINC06567588

 MMsINC code: MMs03801573
Type: Neutral
Formula: C18H10ClNO6
SMILES:   Clc1cc(ccc1O)C1(OC(=O)c2c3c1ccc([N+](=O)[O-])c3ccc2)O
InChI:   InChI=1/C18H10ClNO6/c19-13-8-9(4-7-15(13)21)18(23)12-5-6-14(20(24)25)10-2-1-3-11(16(10)12)17(22)26-18/h1-8,21,23H/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=124.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.732 g/mol  logS: -6.55078  SlogP: 3.7823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212817  Sterimol/B1: 3.01301  Sterimol/B2: 3.90963  Sterimol/B3: 4.87734
  Sterimol/B4: 7.09159  Sterimol/L: 13.9265 
 
 Surface and Volume Properties
  Accessible surface: 529.966  Positive charged surface: 199.439  Negative charged surface: 321.415  Volume: 294.875
  Hydrophobic surface: 322.733  Hydrophilic surface: 207.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.