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ASINEX-ZINC00279419

 MMsINC code: MMs00106828
Type: Neutral
Formula: C15H17NO3
SMILES:   O=C1N(Cc2c1c(ccc2)C(O)=O)C1CCCCC1
InChI:   InChI=1/C15H17NO3/c17-14-13-10(5-4-8-12(13)15(18)19)9-16(14)11-6-2-1-3-7-11/h4-5,8,11H,1-3,6-7,9H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.305 g/mol  logS: -2.98796  SlogP: 2.9397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867391  Sterimol/B1: 3.29543  Sterimol/B2: 3.62325  Sterimol/B3: 3.62599
  Sterimol/B4: 6.50284  Sterimol/L: 13.683 
 
 Surface and Volume Properties
  Accessible surface: 472.457  Positive charged surface: 331.758  Negative charged surface: 140.699  Volume: 247.125
  Hydrophobic surface: 365.456  Hydrophilic surface: 107.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs00106829
ASINEX-ZINC00279419