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PUBCHEM-ZINC05513170

 MMsINC code: MMs03293077
Type: Neutral
Formula: C23H40O5
SMILES:   OC1CC(O)C(\C=C\C(O)CCCCC)C1C\C=C\CCCC(OC(C)C)=O
InChI:   InChI=1/C23H40O5/c1-4-5-8-11-18(24)14-15-20-19(21(25)16-22(20)26)12-9-6-7-10-13-23(27)28-17(2)3/h6,9,14-15,17-22,24-26H,4-5,7-8,10-13,16H2,1-3H3/b9-6+,15-14+/t18-,19+,20+,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.568 g/mol  logS: -4.10309  SlogP: 3.9099  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0403075  Sterimol/B1: 2.45949  Sterimol/B2: 3.4615  Sterimol/B3: 4.07308
  Sterimol/B4: 10.5711  Sterimol/L: 22.7558 
 
 Surface and Volume Properties
  Accessible surface: 812.043  Positive charged surface: 621  Negative charged surface: 191.043  Volume: 425.5
  Hydrophobic surface: 570.414  Hydrophilic surface: 241.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.