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PUBCHEM-ZINC06073495

 MMsINC code: MMs03526226
Type: Neutral
Formula: C28H26ClNO4
SMILES:   Clc1ccccc1C(N1CCCCC1)c1c(O)c(ccc1OC(=O)C=C)C(=O)c1ccccc1
InChI:   InChI=1/C28H26ClNO4/c1-2-24(31)34-23-16-15-21(27(32)19-11-5-3-6-12-19)28(33)25(23)26(30-17-9-4-10-18-30)20-13-7-8-14-22(20)29/h2-3,5-8,11-16,26,33H,1,4,9-10,17-18H2/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.972 g/mol  logS: -7.06592  SlogP: 6.0388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.379211  Sterimol/B1: 2.72539  Sterimol/B2: 5.80693  Sterimol/B3: 5.98355
  Sterimol/B4: 8.60205  Sterimol/L: 16.4131 
 
 Surface and Volume Properties
  Accessible surface: 704.44  Positive charged surface: 397.45  Negative charged surface: 306.99  Volume: 449.625
  Hydrophobic surface: 610.459  Hydrophilic surface: 93.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03526227
PUBCHEM-ZINC06073495