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PUBCHEM-ZINC05854277

 MMsINC code: MMs03418701
Type: Neutral
Formula: C25H28O4
SMILES:   O1c2c(C=CC1(C)C)c1OCC(Cc1cc2)c1ccc(OCC=C(C)C)cc1O
InChI:   InChI=1/C25H28O4/c1-16(2)10-12-27-19-6-7-20(22(26)14-19)18-13-17-5-8-23-21(24(17)28-15-18)9-11-25(3,4)29-23/h5-11,14,18,26H,12-13,15H2,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.495 g/mol  logS: -5.50154  SlogP: 5.64007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443957  Sterimol/B1: 2.21175  Sterimol/B2: 3.68325  Sterimol/B3: 4.80814
  Sterimol/B4: 7.52252  Sterimol/L: 21.9997 
 
 Surface and Volume Properties
  Accessible surface: 707.837  Positive charged surface: 474.864  Negative charged surface: 232.973  Volume: 396.5
  Hydrophobic surface: 583.151  Hydrophilic surface: 124.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.