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AURORAFEINCHEMIE-ZINC04293086

 MMsINC code: MMs00469296
Type: Ionized
Formula: C24H37O4-
SMILES:   OC1CC2C(C3CCC(C(CCC(=O)[O-])C)C13C)CCC1CC(=O)CCC12C
InChI:   InChI=1/C24H38O4/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/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,17+,18+,19+,20-,21-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.556 g/mol  logS: -5.79159  SlogP: 3.3514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107287  Sterimol/B1: 2.84975  Sterimol/B2: 3.32855  Sterimol/B3: 4.79692
  Sterimol/B4: 5.88304  Sterimol/L: 18.9471 
 
 Surface and Volume Properties
  Accessible surface: 612.698  Positive charged surface: 403.836  Negative charged surface: 208.862  Volume: 401.375
  Hydrophobic surface: 411.487  Hydrophilic surface: 201.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 9
 
 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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Parent related molecule:


MMs00469295
AURORAFEINCHEMIE-ZINC04293086