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AURORAFEINCHEMIE-ZINC03850046

 MMsINC code: MMs00457243
Type: Neutral
Formula: C24H38O3
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(=CC1)C(C(OC)=O)(C)C)CC3)C
InChI:   InChI=1/C24H38O3/c1-22(2,21(26)27-5)15-10-12-23(3)16(14-15)6-7-17-18-8-9-20(25)24(18,4)13-11-19(17)23/h10,16-20,25H,6-9,11-14H2,1-5H3/t16-,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)=159.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.565 g/mol  logS: -6.16288  SlogP: 5.1255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972444  Sterimol/B1: 2.2435  Sterimol/B2: 3.55386  Sterimol/B3: 4.9886
  Sterimol/B4: 5.35066  Sterimol/L: 17.918 
 
 Surface and Volume Properties
  Accessible surface: 612.602  Positive charged surface: 479.572  Negative charged surface: 133.03  Volume: 389.75
  Hydrophobic surface: 487.319  Hydrophilic surface: 125.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.