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PUBCHEM-ZINC06564218

 MMsINC code: MMs03798357
Type: Neutral
Formula: C22H36N2O5
SMILES:   O1CC(NC(=O)C(C\C=C/CCCC1=O)CC(=O)NC1(CCCC1)CO)C(C)C
InChI:   InChI=1/C22H36N2O5/c1-16(2)18-14-29-20(27)10-6-4-3-5-9-17(21(28)23-18)13-19(26)24-22(15-25)11-7-8-12-22/h3,5,16-18,25H,4,6-15H2,1-2H3,(H,23,28)(H,24,26)/b5-3-/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=104.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.539 g/mol  logS: -2.28202  SlogP: 2.2282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170613  Sterimol/B1: 3.13116  Sterimol/B2: 3.75788  Sterimol/B3: 5.53795
  Sterimol/B4: 8.42971  Sterimol/L: 15.084 
 
 Surface and Volume Properties
  Accessible surface: 629.874  Positive charged surface: 453.945  Negative charged surface: 175.929  Volume: 407.375
  Hydrophobic surface: 472.553  Hydrophilic surface: 157.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.