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NCID-ZINC01607905

 MMsINC code: MMs02259523
Type: Neutral
Formula: C13H14N2O3
SMILES:   Oc1ccccc1C=1N(CCN=C(C=1)C(O)=O)C
InChI:   InChI=1/C13H14N2O3/c1-15-7-6-14-10(13(17)18)8-11(15)9-4-2-3-5-12(9)16/h2-5,8,16H,6-7H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=99.5056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.03655  SlogP: 1.2041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150716  Sterimol/B1: 2.46573  Sterimol/B2: 2.47141  Sterimol/B3: 5.01305
  Sterimol/B4: 7.20269  Sterimol/L: 12.6983 
 
 Surface and Volume Properties
  Accessible surface: 452.581  Positive charged surface: 313.341  Negative charged surface: 139.24  Volume: 231.5
  Hydrophobic surface: 294.027  Hydrophilic surface: 158.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02259524
NCID-ZINC01607905