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NCID-ZINC01618678

 MMsINC code: MMs02267385
Type: Neutral
Formula: C25H28O4
SMILES:   O1c2c(C3C1c1c(OC3)c(CC=C(C)C)c(O)cc1)ccc(O)c2CC=C(C)C
InChI:   InChI=1/C25H28O4/c1-14(2)5-7-17-21(26)12-10-19-23(17)28-13-20-16-9-11-22(27)18(8-6-15(3)4)24(16)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.495 g/mol  logS: -6.37483  SlogP: 5.82034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552734  Sterimol/B1: 2.60445  Sterimol/B2: 2.7173  Sterimol/B3: 4.64097
  Sterimol/B4: 8.4618  Sterimol/L: 17.6713 
 
 Surface and Volume Properties
  Accessible surface: 679.873  Positive charged surface: 468.564  Negative charged surface: 211.309  Volume: 396.125
  Hydrophobic surface: 576.465  Hydrophilic surface: 103.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.