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PUBCHEM-ZINC06387303

 MMsINC code: MMs03700679
Type: Neutral
Formula: C18H22N2O5
SMILES:   o1nc(c2c1CCCC2=O)CCC(NOCC)=C1C(=O)CCCC1=O
InChI:   InChI=1/C18H22N2O5/c1-2-24-19-11(17-13(21)5-3-6-14(17)22)9-10-12-18-15(23)7-4-8-16(18)25-20-12/h19H,2-10H2,1H3

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Potential Energy
Epot(MMFF94)=70.8619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.383 g/mol  logS: -2.35174  SlogP: 2.24344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0516946  Sterimol/B1: 2.05689  Sterimol/B2: 3.18507  Sterimol/B3: 3.41745
  Sterimol/B4: 11.1461  Sterimol/L: 14.0833 
 
 Surface and Volume Properties
  Accessible surface: 589.485  Positive charged surface: 399.781  Negative charged surface: 189.703  Volume: 324.625
  Hydrophobic surface: 461.383  Hydrophilic surface: 128.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.