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ASINEX-ZINC00248413

 MMsINC code: MMs00099021
Type: Neutral
Formula: C15H15NO3
SMILES:   O=C1CCCc2c1n(c1c2cc(cc1)C(O)=O)CC
InChI:   InChI=1/C15H15NO3/c1-2-16-12-7-6-9(15(18)19)8-11(12)10-4-3-5-13(17)14(10)16/h6-8H,2-5H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.289 g/mol  logS: -2.59079  SlogP: 3.14477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539476  Sterimol/B1: 2.07281  Sterimol/B2: 2.49768  Sterimol/B3: 3.70556
  Sterimol/B4: 8.20314  Sterimol/L: 13.6604 
 
 Surface and Volume Properties
  Accessible surface: 463.981  Positive charged surface: 292.652  Negative charged surface: 166.107  Volume: 244.75
  Hydrophobic surface: 308.227  Hydrophilic surface: 155.754
 
 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


MMs00099022
ASINEX-ZINC00248413