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AURORAFEINCHEMIE-ZINC03850255

 MMsINC code: MMs00457298
Type: Neutral
Formula: C25H40O3
SMILES:   O=C1CC2CCC3C4CCC(C(CCC(OC)=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H40O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-17,19-22H,5-15H2,1-4H3/t16-,17+,19+,20+,21-,22+,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.592 g/mol  logS: -8.54193  SlogP: 5.8037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0821758  Sterimol/B1: 2.78642  Sterimol/B2: 3.57555  Sterimol/B3: 3.75165
  Sterimol/B4: 8.15014  Sterimol/L: 18.1325 
 
 Surface and Volume Properties
  Accessible surface: 635.506  Positive charged surface: 471.48  Negative charged surface: 164.026  Volume: 404.625
  Hydrophobic surface: 505.848  Hydrophilic surface: 129.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.