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PUBCHEM-ZINC05234296

 MMsINC code: MMs03226561
Type: Ionized
Formula: C22H12Cl2NO3-
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C\c1nc2c(cc(Cl)cc2)c(c1)C(=O)[O-]
InChI:   InChI=1/C22H13Cl2NO3/c23-14-3-1-2-13(10-14)21-9-7-17(28-21)6-5-16-12-19(22(26)27)18-11-15(24)4-8-20(18)25-16/h1-12H,(H,26,27)/p-1/b6-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.248 g/mol  logS: -8.2188  SlogP: 5.3355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00103257  Sterimol/B1: 2.46005  Sterimol/B2: 2.53979  Sterimol/B3: 3.57913
  Sterimol/B4: 7.43967  Sterimol/L: 21.425 
 
 Surface and Volume Properties
  Accessible surface: 655.716  Positive charged surface: 244.308  Negative charged surface: 406.402  Volume: 356.25
  Hydrophobic surface: 554.011  Hydrophilic surface: 101.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03226560
PUBCHEM-ZINC05234296