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PUBCHEM-ZINC05434438

 MMsINC code: MMs03268918
Type: Neutral
Formula: C22H32O3
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)C)(CO)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C22H32O3/c1-14(24)22(13-23)11-8-19-17-5-4-15-12-16(25)6-9-20(15,2)18(17)7-10-21(19,22)3/h12,17-19,23H,4-11,13H2,1-3H3/t17-,18+,19+,20+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -5.68762  SlogP: 4.086  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172338  Sterimol/B1: 2.24843  Sterimol/B2: 3.00725  Sterimol/B3: 5.03699
  Sterimol/B4: 6.43113  Sterimol/L: 14.6542 
 
 Surface and Volume Properties
  Accessible surface: 536.729  Positive charged surface: 354.685  Negative charged surface: 182.044  Volume: 347.75
  Hydrophobic surface: 392.815  Hydrophilic surface: 143.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.