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PUBCHEM-ZINC06488417

 MMsINC code: MMs03763155
Type: Neutral
Formula: C24H32O4
SMILES:   Oc1cc(CC(OC)=O)c(O)cc1CC1C2(C(CCC1=C)=C(C)C(CC2)C)C
InChI:   InChI=1/C24H32O4/c1-14-8-9-24(4)19(16(14)3)7-6-15(2)20(24)10-17-11-22(26)18(12-21(17)25)13-23(27)28-5/h11-12,14,20,25-26H,2,6-10,13H2,1,3-5H3/t14-,20-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.516 g/mol  logS: -5.88882  SlogP: 5.07464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134835  Sterimol/B1: 2.51432  Sterimol/B2: 2.91502  Sterimol/B3: 5.95694
  Sterimol/B4: 7.02424  Sterimol/L: 17.5397 
 
 Surface and Volume Properties
  Accessible surface: 637.517  Positive charged surface: 466.844  Negative charged surface: 170.673  Volume: 388.375
  Hydrophobic surface: 485.34  Hydrophilic surface: 152.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.