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PUBCHEM-ZINC00638627

 MMsINC code: MMs02717536
Type: Neutral
Formula: C28H24ClNO6
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(OCC(C(O)=O)c2ccccc2)=O
)c1C
InChI:   InChI=1/C28H24ClNO6/c1-17-22(15-26(31)36-16-24(28(33)34)18-6-4-3-5-7-18)23-14-21(35-2)12-13-25(23)30(17)27(32)19-8-10-20(29)11-9-19/h3-14,24H,15-16H2,1-2H3,(H,33,34)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.954 g/mol  logS: -6.96503  SlogP: 5.25429  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0712562  Sterimol/B1: 2.90192  Sterimol/B2: 4.3757  Sterimol/B3: 4.42664
  Sterimol/B4: 10.8234  Sterimol/L: 21.2436 
 
 Surface and Volume Properties
  Accessible surface: 816.94  Positive charged surface: 443.963  Negative charged surface: 370.217  Volume: 463.25
  Hydrophobic surface: 671.646  Hydrophilic surface: 145.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02717537
PUBCHEM-ZINC00638627