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PUBCHEM-ZINC00491253

 MMsINC code: MMs02692373
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.325 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: 0.162918  Sterimol/B1: 2.64669  Sterimol/B2: 2.8232  Sterimol/B3: 5.09799
  Sterimol/B4: 6.84478  Sterimol/L: 14.4568 
 
 Surface and Volume Properties
  Accessible surface: 523.541  Positive charged surface: 351.978  Negative charged surface: 171.563  Volume: 336.625
  Hydrophobic surface: 358.682  Hydrophilic surface: 164.859
 
 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.