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PUBCHEM-ZINC03122205

 MMsINC code: MMs02996778
Type: Neutral
Formula: C32H34O4
SMILES:   O(CC)c1c(cc(cc1-c1cc(ccc1O)C)C)-c1cc(cc(-c2cc(ccc2OCC)C)c1O)
C
InChI:   InChI=1/C32H34O4/c1-7-35-30-12-10-20(4)14-24(30)25-15-21(5)16-26(31(25)34)28-18-22(6)17-27(32(28)36-8-2)23-13-19(3)9-11-29(23)33/h9-18,33-34H,7-8H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.62 g/mol  logS: -10.591  SlogP: 8.12988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241415  Sterimol/B1: 2.3427  Sterimol/B2: 3.21924  Sterimol/B3: 9.0481
  Sterimol/B4: 9.42749  Sterimol/L: 17.3909 
 
 Surface and Volume Properties
  Accessible surface: 818.293  Positive charged surface: 540.31  Negative charged surface: 274.354  Volume: 498.25
  Hydrophobic surface: 733.035  Hydrophilic surface: 85.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.