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IFLAB-ZINC00407920

 MMsINC code: MMs01978494
Type: Neutral
Formula: C13H14N2O3
SMILES:   Oc1cc(O)c(cc1C(=O)Cc1nc[nH]c1)CC
InChI:   InChI=1/C13H14N2O3/c1-2-8-3-10(13(18)5-11(8)16)12(17)4-9-6-14-7-15-9/h3,5-7,16,18H,2,4H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=59.7985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.22809  SlogP: 1.80864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402  Sterimol/B1: 2.22352  Sterimol/B2: 2.34556  Sterimol/B3: 3.40682
  Sterimol/B4: 6.9423  Sterimol/L: 13.8285 
 
 Surface and Volume Properties
  Accessible surface: 467.738  Positive charged surface: 322.014  Negative charged surface: 145.724  Volume: 232
  Hydrophobic surface: 274.15  Hydrophilic surface: 193.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01978495
IFLAB-ZINC00407920