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PUBCHEM-ZINC05854709

 MMsINC code: MMs03418963
Type: Neutral
Formula: C25H28O4
SMILES:   O1c2c(ccc(O)c2CC=C(C)C)C(=O)CC1c1cc(CC=C(C)C)c(O)cc1
InChI:   InChI=1/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.495 g/mol  logS: -6.45285  SlogP: 5.91714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098004  Sterimol/B1: 4.01244  Sterimol/B2: 4.44902  Sterimol/B3: 5.88442
  Sterimol/B4: 6.46353  Sterimol/L: 17.4312 
 
 Surface and Volume Properties
  Accessible surface: 665.367  Positive charged surface: 438.321  Negative charged surface: 227.046  Volume: 397.5
  Hydrophobic surface: 536.071  Hydrophilic surface: 129.296
 
 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.