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NCID-ZINC01564283

 MMsINC code: MMs02225957
Type: Neutral
Formula: C34H28O2
SMILES:   OC1(c2c(ccc(c2)CC)C(O)(c2c1cc(cc2)CC)C#Cc1ccccc1)C#Cc1ccccc1
InChI:   InChI=1/C34H28O2/c1-3-25-15-17-29-31(23-25)34(36,22-20-28-13-9-6-10-14-28)32-24-26(4-2)16-18-30(32)33(29,35)21-19-27-11-7-5-8-12-27/h5-18,23-24,35-36H,3-4H2,1-2H3/t33-,34+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.596 g/mol  logS: -10.1878  SlogP: 6.32296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.471059  Sterimol/B1: 2.4253  Sterimol/B2: 5.67198  Sterimol/B3: 5.85109
  Sterimol/B4: 12.2762  Sterimol/L: 14.8577 
 
 Surface and Volume Properties
  Accessible surface: 802.746  Positive charged surface: 470.741  Negative charged surface: 332.005  Volume: 489.375
  Hydrophobic surface: 697.319  Hydrophilic surface: 105.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.