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CHEMBRIDGE-ZINC04890787

 MMsINC code: MMs00808832
Type: Neutral
Formula: C14H14N2O4
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C=O)CCC(O)=O
InChI:   InChI=1/C14H14N2O4/c1-20-12-4-2-10(3-5-12)14-11(9-17)8-16(15-14)7-6-13(18)19/h2-5,8-9H,6-7H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=44.4486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.276 g/mol  logS: -2.04436  SlogP: 2.1123  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0463604  Sterimol/B1: 2.5193  Sterimol/B2: 3.15763  Sterimol/B3: 3.77036
  Sterimol/B4: 6.73875  Sterimol/L: 16.7146 
 
 Surface and Volume Properties
  Accessible surface: 511.835  Positive charged surface: 328.117  Negative charged surface: 183.718  Volume: 254.375
  Hydrophobic surface: 313.336  Hydrophilic surface: 198.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00808833
CHEMBRIDGE-ZINC04890787