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PUBCHEM-ZINC00519860

 MMsINC code: MMs02699325
Type: Neutral
Formula: C21H30O4
SMILES:   OC1(C(=O)C)C2(C(CC1O)C1C(CC2)C2(C(=CC(=O)CC2)CC1)C)C
InChI:   InChI=1/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.467 g/mol  logS: -4.39847  SlogP: 2.8092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.291672  Sterimol/B1: 2.08051  Sterimol/B2: 3.56932  Sterimol/B3: 4.77884
  Sterimol/B4: 7.68145  Sterimol/L: 12.2381 
 
 Surface and Volume Properties
  Accessible surface: 515.033  Positive charged surface: 353.35  Negative charged surface: 161.682  Volume: 333.125
  Hydrophobic surface: 354.608  Hydrophilic surface: 160.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.