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CHEMBRIDGE-ZINC00310343

 MMsINC code: MMs00606160
Type: Neutral
Formula: C15H12ClNO4
SMILES:   Clc1ccc(cc1)C1OC(CO1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H12ClNO4/c16-12-5-1-11(2-6-12)15-20-9-14(21-15)10-3-7-13(8-4-10)17(18)19/h1-8,14-15H,9H2/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=78.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.717 g/mol  logS: -4.96571  SlogP: 4.2259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893497  Sterimol/B1: 3.10349  Sterimol/B2: 3.33755  Sterimol/B3: 4.5051
  Sterimol/B4: 5.21171  Sterimol/L: 17.5653 
 
 Surface and Volume Properties
  Accessible surface: 514.684  Positive charged surface: 225.379  Negative charged surface: 289.305  Volume: 262.5
  Hydrophobic surface: 414.568  Hydrophilic surface: 100.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.