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NCID-ZINC01693964

 MMsINC code: MMs02325323
Type: Ionized
Formula: C25H21ClNO4-
SMILES:   Clc1ccc(cc1)Cn1c2c(cc(OC)cc2)c(CC(=O)[O-])c1-c1ccc(OC)cc1
InChI:   InChI=1/C25H22ClNO4/c1-30-19-9-5-17(6-10-19)25-22(14-24(28)29)21-13-20(31-2)11-12-23(21)27(25)15-16-3-7-18(26)8-4-16/h3-13H,14-15H2,1-2H3,(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.899 g/mol  logS: -6.85824  SlogP: 4.58597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142273  Sterimol/B1: 2.73339  Sterimol/B2: 3.51715  Sterimol/B3: 6.09961
  Sterimol/B4: 8.69691  Sterimol/L: 18.349 
 
 Surface and Volume Properties
  Accessible surface: 675.433  Positive charged surface: 403.393  Negative charged surface: 268.043  Volume: 410
  Hydrophobic surface: 574.981  Hydrophilic surface: 100.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02325322
NCID-ZINC01693964