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IBS-ZINC00488659

 MMsINC code: MMs01737527
Type: Neutral
Formula: C13H13NO4
SMILES:   OC=1c2c(N(C)C(=O)C=1CC(OC)=O)cccc2
InChI:   InChI=1/C13H13NO4/c1-14-10-6-4-3-5-8(10)12(16)9(13(14)17)7-11(15)18-2/h3-6,16H,7H2,1-2H3

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Potential Energy
Epot(MMFF94)=51.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.25 g/mol  logS: -2.08296  SlogP: 1.4952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0793171  Sterimol/B1: 2.14455  Sterimol/B2: 3.1716  Sterimol/B3: 3.38954
  Sterimol/B4: 7.32798  Sterimol/L: 14.2924 
 
 Surface and Volume Properties
  Accessible surface: 446.621  Positive charged surface: 313.774  Negative charged surface: 132.847  Volume: 225.75
  Hydrophobic surface: 350.454  Hydrophilic surface: 96.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.