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NCID-ZINC01631746

 MMsINC code: MMs02276582
Type: Neutral
Formula: C29H34O4
SMILES:   o1c2c(cc1-c1cc(O)cc(O)c1CC=C(C)C)ccc(O)c2C\C=C(/CCC=C(C)C)\C
InChI:   InChI=1/C29H34O4/c1-18(2)7-6-8-20(5)10-13-24-26(31)14-11-21-15-28(33-29(21)24)25-16-22(30)17-27(32)23(25)12-9-19(3)4/h7,9-11,14-17,30-32H,6,8,12-13H2,1-5H3/b20-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.587 g/mol  logS: -9.63132  SlogP: 7.96044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229507  Sterimol/B1: 2.49866  Sterimol/B2: 5.30103  Sterimol/B3: 6.15942
  Sterimol/B4: 10.8068  Sterimol/L: 16.2748 
 
 Surface and Volume Properties
  Accessible surface: 778.749  Positive charged surface: 515.643  Negative charged surface: 257.604  Volume: 464.375
  Hydrophobic surface: 633.527  Hydrophilic surface: 145.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.