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OTAVA-ZINC01904858

 MMsINC code: MMs02565343
Type: Neutral
Formula: C28H26O6
SMILES:   O1C=C(Oc2cc(cc(c2)C)C)C(=O)c2c1cc(OC(CC)C(OCc1ccccc1)=O)cc2
InChI:   InChI=1/C28H26O6/c1-4-24(28(30)32-16-20-8-6-5-7-9-20)33-21-10-11-23-25(15-21)31-17-26(27(23)29)34-22-13-18(2)12-19(3)14-22/h5-15,17,24H,4,16H2,1-3H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.51 g/mol  logS: -8.0038  SlogP: 5.96614  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0820725  Sterimol/B1: 2.56302  Sterimol/B2: 4.43845  Sterimol/B3: 6.64111
  Sterimol/B4: 7.74858  Sterimol/L: 20.417 
 
 Surface and Volume Properties
  Accessible surface: 798.642  Positive charged surface: 462.496  Negative charged surface: 336.145  Volume: 440
  Hydrophobic surface: 691.182  Hydrophilic surface: 107.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.