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PUBCHEM-ZINC06096163

 MMsINC code: MMs03542258
Type: Neutral
Formula: C24H24O6
SMILES:   O1c2c(CC(OCCCc3ccccc3)C1c1cc(O)c(O)cc1)c(O)cc(O)c2
InChI:   InChI=1/C24H24O6/c25-17-12-20(27)18-14-23(29-10-4-7-15-5-2-1-3-6-15)24(30-22(18)13-17)16-8-9-19(26)21(28)11-16/h1-3,5-6,8-9,11-13,23-28H,4,7,10,14H2/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.45 g/mol  logS: -4.11301  SlogP: 4.29864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556865  Sterimol/B1: 3.29711  Sterimol/B2: 4.05003  Sterimol/B3: 4.51307
  Sterimol/B4: 8.97706  Sterimol/L: 19.1939 
 
 Surface and Volume Properties
  Accessible surface: 707.887  Positive charged surface: 449.267  Negative charged surface: 258.619  Volume: 387.125
  Hydrophobic surface: 506.858  Hydrophilic surface: 201.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.