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AURORAFEINCHEMIE-ZINC04029178

 MMsINC code: MMs00463301
Type: Neutral
Formula: C23H39NO5
SMILES:   O=C1CCC(\C=C\C(O)CCCCC)C1CCCCCCC(=O)NCC(OC)=O
InChI:   InChI=1/C23H39NO5/c1-3-4-7-10-19(25)15-13-18-14-16-21(26)20(18)11-8-5-6-9-12-22(27)24-17-23(28)29-2/h13,15,18-20,25H,3-12,14,16-17H2,1-2H3,(H,24,27)/b15-13+/t18-,19-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=47.6844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.567 g/mol  logS: -4.45716  SlogP: 3.7089  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0179569  Sterimol/B1: 2.38589  Sterimol/B2: 2.90139  Sterimol/B3: 4.08347
  Sterimol/B4: 9.43335  Sterimol/L: 28.524 
 
 Surface and Volume Properties
  Accessible surface: 835.901  Positive charged surface: 647.952  Negative charged surface: 187.949  Volume: 432.375
  Hydrophobic surface: 634.149  Hydrophilic surface: 201.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.