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PUBCHEM-ZINC04531992

 MMsINC code: MMs03130065
Type: Neutral
Formula: C24H34O4
SMILES:   O=C1CC2C(C3CCC(C(CCC(O)=O)C)C13C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h12,14,17-20H,4-11,13H2,1-3H3,(H,27,28)/t14-,17+,18+,19-,20+,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.532 g/mol  logS: -5.34279  SlogP: 4.8144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115257  Sterimol/B1: 3.92208  Sterimol/B2: 3.96564  Sterimol/B3: 4.16218
  Sterimol/B4: 7.35411  Sterimol/L: 14.899 
 
 Surface and Volume Properties
  Accessible surface: 594.314  Positive charged surface: 392.289  Negative charged surface: 202.025  Volume: 382.125
  Hydrophobic surface: 387.479  Hydrophilic surface: 206.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs03130066
PUBCHEM-ZINC04531992