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ASINEX-ZINC00818998

 MMsINC code: MMs00180184
Type: Neutral
Formula: C11H11NO4
SMILES:   O1N=C(CC1C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C11H11NO4/c1-15-8-4-2-7(3-5-8)9-6-10(11(13)14)16-12-9/h2-5,10H,6H2,1H3,(H,13,14)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.212 g/mol  logS: -1.99432  SlogP: 1.2728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221951  Sterimol/B1: 2.37749  Sterimol/B2: 2.82087  Sterimol/B3: 3.07727
  Sterimol/B4: 5.22933  Sterimol/L: 14.6653 
 
 Surface and Volume Properties
  Accessible surface: 429.007  Positive charged surface: 261.828  Negative charged surface: 167.179  Volume: 202.125
  Hydrophobic surface: 272.332  Hydrophilic surface: 156.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00180185
ASINEX-ZINC00818998