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AURORAFEINCHEMIE-ZINC06664574

 MMsINC code: MMs00477453
Type: Neutral
Formula: C13H14N2O3
SMILES:   O=C1NC(C(C(O)=O)=C(N1)C)c1ccc(cc1)C
InChI:   InChI=1/C13H14N2O3/c1-7-3-5-9(6-4-7)11-10(12(16)17)8(2)14-13(18)15-11/h3-6,11H,1-2H3,(H,16,17)(H2,14,15,18)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.57915  SlogP: 1.80302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154587  Sterimol/B1: 2.55307  Sterimol/B2: 4.52176  Sterimol/B3: 4.837
  Sterimol/B4: 4.92439  Sterimol/L: 12.5962 
 
 Surface and Volume Properties
  Accessible surface: 440.884  Positive charged surface: 274.164  Negative charged surface: 166.719  Volume: 226.375
  Hydrophobic surface: 281.587  Hydrophilic surface: 159.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00477454
AURORAFEINCHEMIE-ZINC06664574