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AURORAFEINCHEMIE-ZINC05528118

 MMsINC code: MMs00476026
Type: Neutral
Formula: C24H30O4
SMILES:   O1c2cc(OCC3(C4CCC(=O)C(C)C4(CCC3C)C)C)ccc2C=CC1=O
InChI:   InChI=1/C24H30O4/c1-15-11-12-23(3)16(2)19(25)8-9-21(23)24(15,4)14-27-18-7-5-17-6-10-22(26)28-20(17)13-18/h5-7,10,13,15-16,21H,8-9,11-12,14H2,1-4H3/t15-,16-,21+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.5 g/mol  logS: -6.3112  SlogP: 5.0553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145684  Sterimol/B1: 2.01348  Sterimol/B2: 3.17073  Sterimol/B3: 5.13872
  Sterimol/B4: 8.36217  Sterimol/L: 16.665 
 
 Surface and Volume Properties
  Accessible surface: 605.708  Positive charged surface: 368.884  Negative charged surface: 236.824  Volume: 377.75
  Hydrophobic surface: 444.398  Hydrophilic surface: 161.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.