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ASINEX-ZINC02524958

 MMsINC code: MMs00274373
Type: Neutral
Formula: C10H12N2O3
SMILES:   O1CCN(CC1)c1nccc(c1)C(O)=O
InChI:   InChI=1/C10H12N2O3/c13-10(14)8-1-2-11-9(7-8)12-3-5-15-6-4-12/h1-2,7H,3-6H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -0.62629  SlogP: 0.6164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462098  Sterimol/B1: 2.88298  Sterimol/B2: 3.1515  Sterimol/B3: 3.3852
  Sterimol/B4: 5.21161  Sterimol/L: 12.5906 
 
 Surface and Volume Properties
  Accessible surface: 399.918  Positive charged surface: 307.274  Negative charged surface: 92.6441  Volume: 189.75
  Hydrophobic surface: 269.69  Hydrophilic surface: 130.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00274374
ASINEX-ZINC02524958