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ANALYTICONDISCOVERY-ZINC04236539

 MMsINC code: MMs00032422
Type: Neutral
Formula: C22H38N2O5
SMILES:   O(C(=O)NCC)C1CCC2(C(CCC(O)C2CC(=O)N2CCCC2)C1(CO)C)C
InChI:   InChI=1/C22H38N2O5/c1-4-23-20(28)29-18-9-10-21(2)15(13-19(27)24-11-5-6-12-24)16(26)7-8-17(21)22(18,3)14-25/h15-18,25-26H,4-14H2,1-3H3,(H,23,28)/t15-,16-,17+,18-,21+,22+/m1/s1

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Potential Energy
Epot(MMFF94)=167.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.555 g/mol  logS: -2.39001  SlogP: 2.2994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684453  Sterimol/B1: 2.67902  Sterimol/B2: 3.54207  Sterimol/B3: 4.19191
  Sterimol/B4: 8.11488  Sterimol/L: 19.6229 
 
 Surface and Volume Properties
  Accessible surface: 682.225  Positive charged surface: 539.703  Negative charged surface: 142.521  Volume: 401
  Hydrophobic surface: 490.031  Hydrophilic surface: 192.194
 
 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.