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NCID-ZINC01564308

 MMsINC code: MMs02225978
Type: Neutral
Formula: C34H28O2
SMILES:   OC1(c2c(ccc(c2)C(C)(C)C)C(O)(c2c1cccc2)C#Cc1ccccc1)C#Cc1cccc
c1
InChI:   InChI=1/C34H28O2/c1-32(2,3)27-18-19-30-31(24-27)34(36,23-21-26-14-8-5-9-15-26)29-17-11-10-16-28(29)33(30,35)22-20-25-12-6-4-7-13-25/h4-19,24,35-36H,1-3H3/t33-,34+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.596 g/mol  logS: -10.2291  SlogP: 6.49572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156187  Sterimol/B1: 2.30137  Sterimol/B2: 4.53315  Sterimol/B3: 4.81425
  Sterimol/B4: 11.9552  Sterimol/L: 18.7794 
 
 Surface and Volume Properties
  Accessible surface: 788.688  Positive charged surface: 422.887  Negative charged surface: 365.801  Volume: 486
  Hydrophobic surface: 657.837  Hydrophilic surface: 130.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.