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NCID-ZINC05438301

 MMsINC code: MMs02462442
Type: Neutral
Formula: C21H28O5
SMILES:   O1CC2(C(C(C=CC2)(C)C)C1=O)C1CCC2CC1(C(OC)=O)C(=O)C2C
InChI:   InChI=1/C21H28O5/c1-12-13-6-7-14(21(10-13,16(12)22)18(24)25-4)20-9-5-8-19(2,3)15(20)17(23)26-11-20/h5,8,12-15H,6-7,9-11H2,1-4H3/t12-,13+,14+,15-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.45 g/mol  logS: -3.44066  SlogP: 2.9264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241222  Sterimol/B1: 3.64577  Sterimol/B2: 4.46266  Sterimol/B3: 4.79107
  Sterimol/B4: 6.27378  Sterimol/L: 13.5768 
 
 Surface and Volume Properties
  Accessible surface: 528.817  Positive charged surface: 372.619  Negative charged surface: 156.198  Volume: 339.625
  Hydrophobic surface: 389.799  Hydrophilic surface: 139.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.