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CHEMDIV-ZINC01770001

 MMsINC code: MMs00867753
Type: Neutral
Formula: C25H26O6
SMILES:   O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OC(C(OC1CCCCC1)=O)C)cc2
InChI:   InChI=1/C25H26O6/c1-16-7-6-10-19(13-16)30-23-15-28-22-14-20(11-12-21(22)24(23)26)29-17(2)25(27)31-18-8-4-3-5-9-18/h6-7,10-15,17-18H,3-5,8-9H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.477 g/mol  logS: -7.03135  SlogP: 5.13372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0552313  Sterimol/B1: 2.36249  Sterimol/B2: 2.80094  Sterimol/B3: 6.11831
  Sterimol/B4: 8.25082  Sterimol/L: 21.1895 
 
 Surface and Volume Properties
  Accessible surface: 736.637  Positive charged surface: 461.452  Negative charged surface: 275.185  Volume: 402.375
  Hydrophobic surface: 640.986  Hydrophilic surface: 95.651
 
 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.