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PUBCHEM-ZINC06308018

 MMsINC code: MMs03668925
Type: Tautomer
Formula: C18H22N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1C(=N)CC(CC1=O)(C)C
InChI:   InChI=1/C18H22N2O4/c1-18(2)8-10(19)16(14(23)9-18)13(22)7-6-11-17-12(21)4-3-5-15(17)24-20-11/h16,19H,3-9H2,1-2H3/b19-10-/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=56.8474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -2.92267  SlogP: 2.72031  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.065218  Sterimol/B1: 2.96079  Sterimol/B2: 3.89883  Sterimol/B3: 4.56039
  Sterimol/B4: 5.11242  Sterimol/L: 15.972 
 
 Surface and Volume Properties
  Accessible surface: 564.182  Positive charged surface: 349.918  Negative charged surface: 214.264  Volume: 312.875
  Hydrophobic surface: 376.653  Hydrophilic surface: 187.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03668924
PUBCHEM-ZINC06308018