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ASINEX-ZINC00188424

 MMsINC code: MMs00088170
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)CCC(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C12H15NO3/c1-8-4-3-5-9(2)12(8)13-10(14)6-7-11(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -1.66759  SlogP: 2.10674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554264  Sterimol/B1: 2.29909  Sterimol/B2: 2.36478  Sterimol/B3: 3.59142
  Sterimol/B4: 6.93706  Sterimol/L: 14.4397 
 
 Surface and Volume Properties
  Accessible surface: 447.848  Positive charged surface: 278.458  Negative charged surface: 169.391  Volume: 216.375
  Hydrophobic surface: 319.555  Hydrophilic surface: 128.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00088171
ASINEX-ZINC00188424