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PUBCHEM-ZINC05726313

 MMsINC code: MMs03360581
Type: Neutral
Formula: C24H32O4
SMILES:   O1C2(CCC1=O)CCC1C3C(CCC12C)C1(C(C=C(OC(=O)C)CC1)=CC3)C
InChI:   InChI=1/C24H32O4/c1-15(25)27-17-6-10-22(2)16(14-17)4-5-18-19(22)7-11-23(3)20(18)8-12-24(23)13-9-21(26)28-24/h4,14,18-20H,5-13H2,1-3H3/t18-,19-,20+,22+,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.516 g/mol  logS: -5.35611  SlogP: 5.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192138  Sterimol/B1: 3.90021  Sterimol/B2: 4.00981  Sterimol/B3: 4.77801
  Sterimol/B4: 7.35741  Sterimol/L: 15.4637 
 
 Surface and Volume Properties
  Accessible surface: 598.933  Positive charged surface: 397.72  Negative charged surface: 201.212  Volume: 377
  Hydrophobic surface: 467.097  Hydrophilic surface: 131.836
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.