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PUBCHEM-ZINC05976397

 MMsINC code: MMs03471863
Type: Neutral
Formula: C21H30O4
SMILES:   OC1C2C(C3C(C1)(C)C(CC3O)C(=O)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C21H30O4/c1-11(22)15-9-16(24)18-14-5-4-12-8-13(23)6-7-20(12,2)19(14)17(25)10-21(15,18)3/h8,14-19,24-25H,4-7,9-10H2,1-3H3/t14-,15-,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)=130.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.467 g/mol  logS: -3.01283  SlogP: 2.6651  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162148  Sterimol/B1: 2.59968  Sterimol/B2: 3.61532  Sterimol/B3: 4.41679
  Sterimol/B4: 7.39218  Sterimol/L: 14.2331 
 
 Surface and Volume Properties
  Accessible surface: 536.343  Positive charged surface: 364.451  Negative charged surface: 171.893  Volume: 340.625
  Hydrophobic surface: 360.918  Hydrophilic surface: 175.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.