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PUBCHEM-ZINC06266200

 MMsINC code: MMs03647546
Type: Neutral
Formula: C19H30N2O5
SMILES:   O1C(CNC(=O)C(C\C=C/CCC1=O)CC(=O)NC1(CCCC1)CO)C
InChI:   InChI=1/C19H30N2O5/c1-14-12-20-18(25)15(7-3-2-4-8-17(24)26-14)11-16(23)21-19(13-22)9-5-6-10-19/h2-3,14-15,22H,4-13H2,1H3,(H,20,25)(H,21,23)/b3-2-/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=165.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.458 g/mol  logS: -1.36326  SlogP: 1.202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102226  Sterimol/B1: 3.57589  Sterimol/B2: 3.80635  Sterimol/B3: 4.84017
  Sterimol/B4: 5.974  Sterimol/L: 15.9951 
 
 Surface and Volume Properties
  Accessible surface: 595.538  Positive charged surface: 463.66  Negative charged surface: 131.878  Volume: 354.25
  Hydrophobic surface: 444.347  Hydrophilic surface: 151.191
 
 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.