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PUBCHEM-ZINC05599329

 MMsINC code: MMs03319339
Type: Neutral
Formula: C21H30O4
SMILES:   O1c2c(C3C(CCC(=C3)CO)C1(C)C)c(O)cc(c2)CCC(O)CC
InChI:   InChI=1/C21H30O4/c1-4-15(23)7-5-13-10-18(24)20-16-9-14(12-22)6-8-17(16)21(2,3)25-19(20)11-13/h9-11,15-17,22-24H,4-8,12H2,1-3H3/t15-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.467 g/mol  logS: -2.97113  SlogP: 3.67897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503505  Sterimol/B1: 3.00849  Sterimol/B2: 3.88999  Sterimol/B3: 5.74414
  Sterimol/B4: 6.06757  Sterimol/L: 17.6516 
 
 Surface and Volume Properties
  Accessible surface: 627.844  Positive charged surface: 461.962  Negative charged surface: 165.883  Volume: 351.25
  Hydrophobic surface: 428.756  Hydrophilic surface: 199.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.