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ANALYTICONDISCOVERY-ZINC04236982

 MMsINC code: MMs00032816
Type: Neutral
Formula: C23H43NO4
SMILES:   OC1CCC2C(CO)(C)C(O)CCC2(C)C1CC(=O)N(CCCC)CCCC
InChI:   InChI=1/C23H43NO4/c1-5-7-13-24(14-8-6-2)21(28)15-17-18(26)9-10-19-22(17,3)12-11-20(27)23(19,4)16-25/h17-20,25-27H,5-16H2,1-4H3/t17-,18-,19+,20-,22+,23+/m1/s1

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Potential Energy
Epot(MMFF94)=180.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.6 g/mol  logS: -3.14689  SlogP: 3.352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140168  Sterimol/B1: 2.41672  Sterimol/B2: 4.43161  Sterimol/B3: 5.37593
  Sterimol/B4: 10.3453  Sterimol/L: 17.0357 
 
 Surface and Volume Properties
  Accessible surface: 684.541  Positive charged surface: 535.86  Negative charged surface: 148.681  Volume: 416.375
  Hydrophobic surface: 488.664  Hydrophilic surface: 195.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.