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OAKWOOD-ZINC02535563

 MMsINC code: MMs02545097
Type: Neutral
Formula: C13H14N2O3
SMILES:   O(Cn1nc(cc1)C(O)=O)c1ccc(cc1C)C
InChI:   InChI=1/C13H14N2O3/c1-9-3-4-12(10(2)7-9)18-8-15-6-5-11(14-15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.02186  SlogP: 2.50104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0099453  Sterimol/B1: 2.5123  Sterimol/B2: 2.51325  Sterimol/B3: 3.15657
  Sterimol/B4: 5.55423  Sterimol/L: 15.9986 
 
 Surface and Volume Properties
  Accessible surface: 483.895  Positive charged surface: 277.424  Negative charged surface: 206.471  Volume: 236.625
  Hydrophobic surface: 326.284  Hydrophilic surface: 157.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02545098
OAKWOOD-ZINC02535563