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PUBCHEM-ZINC00668104

 MMsINC code: MMs02723944
Type: Neutral
Formula: C29H24O6
SMILES:   O1c2c(C(=O)CC1c1cc(OCc3ccccc3)c(OCc3ccccc3)cc1)c(O)cc(O)c2
InChI:   InChI=1/C29H24O6/c30-22-14-23(31)29-24(32)16-26(35-28(29)15-22)21-11-12-25(33-17-19-7-3-1-4-8-19)27(13-21)34-18-20-9-5-2-6-10-20/h1-15,26,30-31H,16-18H2/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.505 g/mol  logS: -6.45149  SlogP: 6.5906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796896  Sterimol/B1: 2.097  Sterimol/B2: 4.14372  Sterimol/B3: 4.4241
  Sterimol/B4: 10.7614  Sterimol/L: 19.8427 
 
 Surface and Volume Properties
  Accessible surface: 811.034  Positive charged surface: 474.213  Negative charged surface: 336.821  Volume: 442
  Hydrophobic surface: 659.544  Hydrophilic surface: 151.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.