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OTAVA-ZINC01748241

 MMsINC code: MMs02561199
Type: Neutral
Formula: C26H28O6
SMILES:   O1C=C(Oc2cc(cc(c2)C)C)C(=O)c2c1cc(OC(C(OC1CCCCC1)=O)C)cc2
InChI:   InChI=1/C26H28O6/c1-16-11-17(2)13-21(12-16)31-24-15-29-23-14-20(9-10-22(23)25(24)27)30-18(3)26(28)32-19-7-5-4-6-8-19/h9-15,18-19H,4-8H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.504 g/mol  logS: -7.50527  SlogP: 5.44214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.054752  Sterimol/B1: 2.2347  Sterimol/B2: 4.70021  Sterimol/B3: 6.23112
  Sterimol/B4: 6.7966  Sterimol/L: 22.0825 
 
 Surface and Volume Properties
  Accessible surface: 764.62  Positive charged surface: 486.723  Negative charged surface: 277.897  Volume: 424.5
  Hydrophobic surface: 668.088  Hydrophilic surface: 96.532
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.