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PUBCHEM-ZINC05275714

 MMsINC code: MMs03230026
Type: Neutral
Formula: C23H36O5
SMILES:   O1CCOC12C1C(C3(C(C2)CC2(OCCO2)CC3)C)C(O)CC2(C1CCC2)C
InChI:   InChI=1/C23H36O5/c1-20-5-3-4-16(20)18-19(17(24)14-20)21(2)6-7-22(25-8-9-26-22)12-15(21)13-23(18)27-10-11-28-23/h15-19,24H,3-14H2,1-2H3/t15-,16-,17-,18-,19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.536 g/mol  logS: -5.00645  SlogP: 3.4861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22207  Sterimol/B1: 2.35673  Sterimol/B2: 3.98467  Sterimol/B3: 6.45218
  Sterimol/B4: 6.78593  Sterimol/L: 14.5193 
 
 Surface and Volume Properties
  Accessible surface: 560.811  Positive charged surface: 462.286  Negative charged surface: 98.5251  Volume: 373.625
  Hydrophobic surface: 485.616  Hydrophilic surface: 75.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.