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PUBCHEM-ZINC06022305

 MMsINC code: MMs03497562
Type: Neutral
Formula: C18H30N2O4
SMILES:   OCC1(NC(=O)C(CC=C)CC(=O)N2CCCC2CO)CCCC1
InChI:   InChI=1/C18H30N2O4/c1-2-6-14(11-16(23)20-10-5-7-15(20)12-21)17(24)19-18(13-22)8-3-4-9-18/h2,14-15,21-22H,1,3-13H2,(H,19,24)/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=89.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.448 g/mol  logS: -1.57636  SlogP: 0.9734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791884  Sterimol/B1: 2.097  Sterimol/B2: 2.54283  Sterimol/B3: 5.1984
  Sterimol/B4: 7.47279  Sterimol/L: 16.3149 
 
 Surface and Volume Properties
  Accessible surface: 593.648  Positive charged surface: 470.115  Negative charged surface: 123.533  Volume: 340.875
  Hydrophobic surface: 446.919  Hydrophilic surface: 146.729
 
 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.