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PUBCHEM-ZINC05764545

 MMsINC code: MMs03378072
Type: Neutral
Formula: C23H28O4
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(=CC(=O)C=C1)CC3)C
InChI:   InChI=1/C23H28O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h5,8,11-12,17-19,26H,3-4,6-7,9-10,13H2,1-2H3/t17-,18+,19-,21+,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.473 g/mol  logS: -4.69842  SlogP: 3.5086  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146387  Sterimol/B1: 2.43632  Sterimol/B2: 3.1881  Sterimol/B3: 5.57695
  Sterimol/B4: 5.8783  Sterimol/L: 17.1663 
 
 Surface and Volume Properties
  Accessible surface: 550.592  Positive charged surface: 340.603  Negative charged surface: 209.989  Volume: 355.25
  Hydrophobic surface: 363.197  Hydrophilic surface: 187.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.