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AURORAFEINCHEMIE-ZINC04081236

 MMsINC code: MMs00466913
Type: Neutral
Formula: C21H30O4
SMILES:   OC1CC2C(C3C1(C)C(CC3O)C(=O)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C21H30O4/c1-11(22)15-9-17(24)19-14-5-4-12-8-13(23)6-7-20(12,2)16(14)10-18(25)21(15,19)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)=133.43 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: 0.242257  Sterimol/B1: 2.08515  Sterimol/B2: 2.7402  Sterimol/B3: 5.65721
  Sterimol/B4: 7.36376  Sterimol/L: 13.2416 
 
 Surface and Volume Properties
  Accessible surface: 525.517  Positive charged surface: 353.314  Negative charged surface: 172.202  Volume: 337.625
  Hydrophobic surface: 349.361  Hydrophilic surface: 176.156
 
 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.