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PUBCHEM-ZINC06892301

 MMsINC code: MMs03893185
Type: Neutral
Formula: C24H28O4
SMILES:   O(CC)c1cc(ccc1O)C1C2(C)C(CC=C1C=C)(C)C(=O)C(C)=C(C)C2=O
InChI:   InChI=1/C24H28O4/c1-7-16-11-12-23(5)21(26)14(3)15(4)22(27)24(23,6)20(16)17-9-10-18(25)19(13-17)28-8-2/h7,9-11,13,20,25H,1,8,12H2,2-6H3/t20-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=336.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.484 g/mol  logS: -4.24717  SlogP: 4.8914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142036  Sterimol/B1: 4.16861  Sterimol/B2: 4.23375  Sterimol/B3: 4.81952
  Sterimol/B4: 5.74587  Sterimol/L: 15.7335 
 
 Surface and Volume Properties
  Accessible surface: 590.34  Positive charged surface: 380.304  Negative charged surface: 210.036  Volume: 370.5
  Hydrophobic surface: 418.506  Hydrophilic surface: 171.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.