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OTAVA-ZINC00956092

 MMsINC code: MMs02558167
Type: Neutral
Formula: C27H24ClNO6
SMILES:   Clc1ccc(cc1)C1=COc2c(ccc(OCC(=O)NCCc3cc(OC)c(OC)cc3)c2)C1=O
InChI:   InChI=1/C27H24ClNO6/c1-32-23-10-3-17(13-25(23)33-2)11-12-29-26(30)16-34-20-8-9-21-24(14-20)35-15-22(27(21)31)18-4-6-19(28)7-5-18/h3-10,13-15H,11-12,16H2,1-2H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.943 g/mol  logS: -7.14665  SlogP: 4.71107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0237539  Sterimol/B1: 2.49815  Sterimol/B2: 2.75983  Sterimol/B3: 5.07112
  Sterimol/B4: 7.06677  Sterimol/L: 28.3942 
 
 Surface and Volume Properties
  Accessible surface: 823.881  Positive charged surface: 499.247  Negative charged surface: 324.635  Volume: 451.875
  Hydrophobic surface: 714.511  Hydrophilic surface: 109.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.