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AURORAFEINCHEMIE-ZINC03850239

 MMsINC code: MMs00457278
Type: Neutral
Formula: C24H38O4
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/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,18-,20+,21-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=274.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.564 g/mol  logS: -4.41644  SlogP: 4.5421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278665  Sterimol/B1: 3.63059  Sterimol/B2: 3.87189  Sterimol/B3: 4.90009
  Sterimol/B4: 6.69781  Sterimol/L: 13.2508 
 
 Surface and Volume Properties
  Accessible surface: 549.592  Positive charged surface: 414.403  Negative charged surface: 135.189  Volume: 388
  Hydrophobic surface: 376.545  Hydrophilic surface: 173.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs00457279
AURORAFEINCHEMIE-ZINC03850239