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CHEMBLOCK-ZINC04558216

 MMsINC code: MMs00556930
Type: Neutral
Formula: C13H17NO3
SMILES:   Oc1ccc(cc1)\C=N\C(CC(C)C)C(O)=O
InChI:   InChI=1/C13H17NO3/c1-9(2)7-12(13(16)17)14-8-10-3-5-11(15)6-4-10/h3-6,8-9,12,15H,7H2,1-2H3,(H,16,17)/b14-8+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6163 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: 0.141472  Sterimol/B1: 2.50054  Sterimol/B2: 2.54537  Sterimol/B3: 5.03599
  Sterimol/B4: 7.30676  Sterimol/L: 13.4786 
 
 Surface and Volume Properties
  Accessible surface: 482.954  Positive charged surface: 308.183  Negative charged surface: 174.771  Volume: 236.25
  Hydrophobic surface: 291.172  Hydrophilic surface: 191.782
 
 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


MMs00556931
CHEMBLOCK-ZINC04558216