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PUBCHEM-ZINC03746282

 MMsINC code: MMs03068351
Type: Neutral
Formula: C23H18ClNO2
SMILES:   Clc1c2c([nH]c(-c3ccc(cc3)-c3ccccc3)c2CC(O)=O)c(cc1)C
InChI:   InChI=1/C23H18ClNO2/c1-14-7-12-19(24)21-18(13-20(26)27)23(25-22(14)21)17-10-8-16(9-11-17)15-5-3-2-4-6-15/h2-12,25H,13H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.855 g/mol  logS: -7.42197  SlogP: 6.09079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308612  Sterimol/B1: 2.16199  Sterimol/B2: 2.29369  Sterimol/B3: 4.00491
  Sterimol/B4: 9.14379  Sterimol/L: 18.0302 
 
 Surface and Volume Properties
  Accessible surface: 615.685  Positive charged surface: 294.337  Negative charged surface: 306.609  Volume: 353.375
  Hydrophobic surface: 525.028  Hydrophilic surface: 90.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03068352
PUBCHEM-ZINC03746282