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PUBCHEM-ZINC06303453

 MMsINC code: MMs03668308
Type: Neutral
Formula: C16H18N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1C(=N)CCCC1=O
InChI:   InChI=1/C16H18N2O4/c17-9-3-1-4-11(19)15(9)13(21)8-7-10-16-12(20)5-2-6-14(16)22-18-10/h15,17H,1-8H2/b17-9+/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=40.1442 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: 0.0577583  Sterimol/B1: 3.34068  Sterimol/B2: 3.36106  Sterimol/B3: 3.71367
  Sterimol/B4: 5.50702  Sterimol/L: 14.9845 
 
 Surface and Volume Properties
  Accessible surface: 528.124  Positive charged surface: 328.813  Negative charged surface: 199.312  Volume: 276
  Hydrophobic surface: 365.868  Hydrophilic surface: 162.256
 
 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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Ions/Tautomers related molecules


MMs03668309
PUBCHEM-ZINC06303453