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NCID-ZINC01693964

 MMsINC code: MMs02325322
Type: Neutral
Formula: C25H22ClNO4
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.907 g/mol  logS: -6.59779  SlogP: 5.92067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164729  Sterimol/B1: 2.57506  Sterimol/B2: 4.98478  Sterimol/B3: 6.54744
  Sterimol/B4: 8.24776  Sterimol/L: 18.2354 
 
 Surface and Volume Properties
  Accessible surface: 677.113  Positive charged surface: 412.706  Negative charged surface: 260.971  Volume: 407.5
  Hydrophobic surface: 565.979  Hydrophilic surface: 111.134
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02325323
NCID-ZINC01693964