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ASINEX-ZINC04512127

 MMsINC code: MMs00346619
Type: Neutral
Formula: C12H13NO4
SMILES:   O1N=C(CC1(C(O)=O)C)c1ccccc1OC
InChI:   InChI=1/C12H13NO4/c1-12(11(14)15)7-9(13-17-12)8-5-3-4-6-10(8)16-2/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)=68.9092 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: 0.0813133  Sterimol/B1: 2.04584  Sterimol/B2: 4.45104  Sterimol/B3: 4.78662
  Sterimol/B4: 5.21382  Sterimol/L: 12.946 
 
 Surface and Volume Properties
  Accessible surface: 442.176  Positive charged surface: 280.785  Negative charged surface: 161.391  Volume: 215.875
  Hydrophobic surface: 299.177  Hydrophilic surface: 142.999
 
 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


MMs00346620
ASINEX-ZINC04512127