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PUBCHEM-ZINC02559938

 MMsINC code: MMs02901017
Type: Neutral
Formula: C24H40O3
SMILES:   Oc1cc(ccc1C1CC(O)CCC1CCCO)C(CCCCCC)(C)C
InChI:   InChI=1/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.581 g/mol  logS: -6.67059  SlogP: 5.6573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108896  Sterimol/B1: 2.45835  Sterimol/B2: 5.90254  Sterimol/B3: 6.33355
  Sterimol/B4: 6.8669  Sterimol/L: 19.2177 
 
 Surface and Volume Properties
  Accessible surface: 723.568  Positive charged surface: 549.296  Negative charged surface: 174.271  Volume: 413
  Hydrophobic surface: 525.054  Hydrophilic surface: 198.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.