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CHEMBLOCK-ZINC04558219

 MMsINC code: MMs00556936
Type: Neutral
Formula: C13H17NO3
SMILES:   Oc1ccccc1\C=N\C(CC(C)C)C(O)=O
InChI:   InChI=1/C13H17NO3/c1-9(2)7-11(13(16)17)14-8-10-5-3-4-6-12(10)15/h3-6,8-9,11,15H,7H2,1-2H3,(H,16,17)/b14-8+/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -2.67907  SlogP: 2.3104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176818  Sterimol/B1: 2.68378  Sterimol/B2: 2.85528  Sterimol/B3: 4.92696
  Sterimol/B4: 6.88829  Sterimol/L: 12.8822 
 
 Surface and Volume Properties
  Accessible surface: 474.214  Positive charged surface: 304.148  Negative charged surface: 170.066  Volume: 236.625
  Hydrophobic surface: 306.284  Hydrophilic surface: 167.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00556937
CHEMBLOCK-ZINC04558219