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ASINEX-ZINC04512133

 MMsINC code: MMs00346631
Type: Neutral
Formula: C12H13NO4
SMILES:   O1N=C(CC1(C(O)=O)C)c1ccc(OC)cc1
InChI:   InChI=1/C12H13NO4/c1-12(11(14)15)7-10(13-17-12)8-3-5-9(16-2)6-4-8/h3-6H,7H2,1-2H3,(H,14,15)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -2.32153  SlogP: 1.6629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600778  Sterimol/B1: 2.00438  Sterimol/B2: 3.60486  Sterimol/B3: 4.14406
  Sterimol/B4: 4.39959  Sterimol/L: 15.2678 
 
 Surface and Volume Properties
  Accessible surface: 445.773  Positive charged surface: 274.73  Negative charged surface: 171.043  Volume: 218.25
  Hydrophobic surface: 289.87  Hydrophilic surface: 155.903
 
 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


MMs00346632
ASINEX-ZINC04512133