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PUBCHEM-ZINC04098720

 MMsINC code: MMs03091199
Type: Neutral
Formula: C25H28O4
SMILES:   O1c2c(C=CC1(C)C)c1OCC(Cc1cc2)c1ccc(O)c(CC=C(C)C)c1O
InChI:   InChI=1/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.495 g/mol  logS: -5.75114  SlogP: 5.50934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067744  Sterimol/B1: 2.61126  Sterimol/B2: 2.83797  Sterimol/B3: 5.81721
  Sterimol/B4: 7.58509  Sterimol/L: 19.0194 
 
 Surface and Volume Properties
  Accessible surface: 680.051  Positive charged surface: 464.079  Negative charged surface: 215.971  Volume: 395.25
  Hydrophobic surface: 551.916  Hydrophilic surface: 128.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.