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CHEMBLOCK-ZINC00226299

 MMsINC code: MMs00503189
Type: Tautomer
Formula: C16H15NO3
SMILES:   Oc1ccc(cc1\N=C/c1ccc(cc1)C(OC)=O)C
InChI:   InChI=1/C16H15NO3/c1-11-3-8-15(18)14(9-11)17-10-12-4-6-13(7-5-12)16(19)20-2/h3-10,18H,1-2H3/b17-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.3 g/mol  logS: -3.80332  SlogP: 3.23782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150316  Sterimol/B1: 2.362  Sterimol/B2: 2.48396  Sterimol/B3: 5.59646
  Sterimol/B4: 7.51654  Sterimol/L: 13.9959 
 
 Surface and Volume Properties
  Accessible surface: 497.447  Positive charged surface: 333.366  Negative charged surface: 164.081  Volume: 260.25
  Hydrophobic surface: 378.067  Hydrophilic surface: 119.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00503188
CHEMBLOCK-ZINC00226299