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ASINEX-ZINC00070813

 MMsINC code: MMs00069006
Type: Tautomer
Formula: C18H15NO3
SMILES:   O1C(=N\C(=C\c2ccc(OC)cc2)\C1=O)c1cc(ccc1)C
InChI:   InChI=1/C18H15NO3/c1-12-4-3-5-14(10-12)17-19-16(18(20)22-17)11-13-6-8-15(21-2)9-7-13/h3-11H,1-2H3/b16-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.322 g/mol  logS: -5.58131  SlogP: 3.34812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00509467  Sterimol/B1: 2.35501  Sterimol/B2: 2.5285  Sterimol/B3: 4.51764
  Sterimol/B4: 6.37125  Sterimol/L: 17.1104 
 
 Surface and Volume Properties
  Accessible surface: 541.806  Positive charged surface: 320.348  Negative charged surface: 221.459  Volume: 283.25
  Hydrophobic surface: 453.343  Hydrophilic surface: 88.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00069005
ASINEX-ZINC00070813