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ANALYTICONDISCOVERY-ZINC04236685

 MMsINC code: MMs00032556
Type: Neutral
Formula: C24H42N2O5
SMILES:   O(C(=O)NCCC)C1CCC2(C(CCC(O)C2CC(=O)N2CCCCC2)C1(CO)C)C
InChI:   InChI=1/C24H42N2O5/c1-4-12-25-22(30)31-20-10-11-23(2)17(15-21(29)26-13-6-5-7-14-26)18(28)8-9-19(23)24(20,3)16-27/h17-20,27-28H,4-16H2,1-3H3,(H,25,30)/t17-,18-,19+,20-,23+,24+/m1/s1

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Potential Energy
Epot(MMFF94)=164.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.609 g/mol  logS: -2.79355  SlogP: 3.0796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602194  Sterimol/B1: 2.50343  Sterimol/B2: 3.15619  Sterimol/B3: 4.83149
  Sterimol/B4: 8.16013  Sterimol/L: 21.5333 
 
 Surface and Volume Properties
  Accessible surface: 724.328  Positive charged surface: 575.153  Negative charged surface: 149.175  Volume: 433.5
  Hydrophobic surface: 537.255  Hydrophilic surface: 187.073
 
 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.