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PUBCHEM-ZINC06303433

 MMsINC code: MMs03668290
Type: Neutral
Formula: C16H18N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=N)C1C(=O)CCCC1=O
InChI:   InChI=1/C16H18N2O4/c17-9(15-11(19)3-1-4-12(15)20)7-8-10-16-13(21)5-2-6-14(16)22-18-10/h15,17H,1-8H2/b17-9-

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Potential Energy
Epot(MMFF94)=46.8692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.33 g/mol  logS: -1.89223  SlogP: 2.08421  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116634  Sterimol/B1: 2.71813  Sterimol/B2: 3.75997  Sterimol/B3: 3.84042
  Sterimol/B4: 5.92218  Sterimol/L: 14.3364 
 
 Surface and Volume Properties
  Accessible surface: 523.825  Positive charged surface: 337.76  Negative charged surface: 186.065  Volume: 280.375
  Hydrophobic surface: 367.651  Hydrophilic surface: 156.174
 
 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


MMs03668291
PUBCHEM-ZINC06303433