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AURORAFEINCHEMIE-ZINC00070568

 MMsINC code: MMs00445714
Type: Tautomer
Formula: C12H11NO3
SMILES:   O1C(=O)/C(/N=C1C)=C/c1ccc(OC)cc1
InChI:   InChI=1/C12H11NO3/c1-8-13-11(12(14)16-8)7-9-3-5-10(15-2)6-4-9/h3-7H,1-2H3/b11-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -3.34685  SlogP: 2.0113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249861  Sterimol/B1: 2.62258  Sterimol/B2: 2.74615  Sterimol/B3: 2.83719
  Sterimol/B4: 5.14847  Sterimol/L: 14.6865 
 
 Surface and Volume Properties
  Accessible surface: 425.698  Positive charged surface: 273.443  Negative charged surface: 152.255  Volume: 205.25
  Hydrophobic surface: 338.681  Hydrophilic surface: 87.017
 
 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:


MMs00445713
AURORAFEINCHEMIE-ZINC00070568