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PUBCHEM-ZINC06795749

 MMsINC code: MMs03863142
Type: Neutral
Formula: C18H28N2O5
SMILES:   O1C(CNC(=O)C(C\C=C\CCC1=O)CC(=O)N1CCCC1CO)C
InChI:   InChI=1/C18H28N2O5/c1-13-11-19-18(24)14(6-3-2-4-8-17(23)25-13)10-16(22)20-9-5-7-15(20)12-21/h2-3,13-15,21H,4-12H2,1H3,(H,19,24)/b3-2+/t13-,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=60.5397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.431 g/mol  logS: -0.85373  SlogP: 0.764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151581  Sterimol/B1: 2.55543  Sterimol/B2: 3.3441  Sterimol/B3: 5.00115
  Sterimol/B4: 7.676  Sterimol/L: 14.9365 
 
 Surface and Volume Properties
  Accessible surface: 578.188  Positive charged surface: 438.802  Negative charged surface: 139.386  Volume: 342.25
  Hydrophobic surface: 424.84  Hydrophilic surface: 153.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.