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PUBCHEM-ZINC06308252

 MMsINC code: MMs03669101
Type: Tautomer
Formula: C18H22N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=N)C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C18H22N2O4/c1-18(2)8-13(22)16(14(23)9-18)10(19)6-7-11-17-12(21)4-3-5-15(17)24-20-11/h16,19H,3-9H2,1-2H3/b19-10-

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Potential Energy
Epot(MMFF94)=68.8543 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: 0.0742196  Sterimol/B1: 3.12457  Sterimol/B2: 3.76052  Sterimol/B3: 4.44682
  Sterimol/B4: 5.1545  Sterimol/L: 15.6907 
 
 Surface and Volume Properties
  Accessible surface: 557.47  Positive charged surface: 336.429  Negative charged surface: 221.042  Volume: 311.375
  Hydrophobic surface: 375.177  Hydrophilic surface: 182.293
 
 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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Parent related molecule:


MMs03669100
PUBCHEM-ZINC06308252