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ASINEX-ZINC00216853

 MMsINC code: MMs00093654
Type: Neutral
Formula: C12H15NO4
SMILES:   o1c(ccc1C)C(=O)N1CCCCC1C(O)=O
InChI:   InChI=1/C12H15NO4/c1-8-5-6-10(17-8)11(14)13-7-3-2-4-9(13)12(15)16/h5-6,9H,2-4,7H2,1H3,(H,15,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=90.8255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -2.23997  SlogP: 1.66732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691366  Sterimol/B1: 2.65805  Sterimol/B2: 3.3617  Sterimol/B3: 3.61469
  Sterimol/B4: 5.84355  Sterimol/L: 12.481 
 
 Surface and Volume Properties
  Accessible surface: 440.477  Positive charged surface: 290.213  Negative charged surface: 150.264  Volume: 218.125
  Hydrophobic surface: 339.295  Hydrophilic surface: 101.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.