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PUBCHEM-ZINC05037487

 MMsINC code: MMs03191319
Type: Neutral
Formula: C23H32O6
SMILES:   O1C(CCCC12OC(CC2)C)CCCCCC1OC(=O)c2c1cc(O)cc2OC
InChI:   InChI=1/C23H32O6/c1-15-10-12-23(28-15)11-6-8-17(29-23)7-4-3-5-9-19-18-13-16(24)14-20(26-2)21(18)22(25)27-19/h13-15,17,19,24H,3-12H2,1-2H3/t15-,17+,19-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.503 g/mol  logS: -4.87472  SlogP: 5.1226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360601  Sterimol/B1: 2.14031  Sterimol/B2: 3.50851  Sterimol/B3: 3.88797
  Sterimol/B4: 8.8329  Sterimol/L: 19.7702 
 
 Surface and Volume Properties
  Accessible surface: 719.754  Positive charged surface: 540.583  Negative charged surface: 179.17  Volume: 396
  Hydrophobic surface: 560.13  Hydrophilic surface: 159.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.