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PUBCHEM-ZINC05227240

 MMsINC code: MMs03225720
Type: Neutral
Formula: C22H30O3
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(C3)=C)C
InChI:   InChI=1/C22H30O3/c1-13-11-16-17-5-6-20(25-14(2)23)22(17,4)10-8-18(16)21(3)9-7-15(24)12-19(13)21/h12,16-18,20H,1,5-11H2,2-4H3/t16-,17+,18-,20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.479 g/mol  logS: -5.38619  SlogP: 4.6161  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158859  Sterimol/B1: 2.75653  Sterimol/B2: 3.18924  Sterimol/B3: 5.64349
  Sterimol/B4: 6.4699  Sterimol/L: 15.9305 
 
 Surface and Volume Properties
  Accessible surface: 561.162  Positive charged surface: 360.635  Negative charged surface: 200.527  Volume: 348.875
  Hydrophobic surface: 420.719  Hydrophilic surface: 140.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.