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IBS-ZINC00488742

 MMsINC code: MMs01737549
Type: Neutral
Formula: C15H17NO4
SMILES:   OC=1c2c(N(C)C(=O)C=1CC(OC(C)C)=O)cccc2
InChI:   InChI=1/C15H17NO4/c1-9(2)20-13(17)8-11-14(18)10-6-4-5-7-12(10)16(3)15(11)19/h4-7,9,18H,8H2,1-3H3

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Potential Energy
Epot(MMFF94)=52.5177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.304 g/mol  logS: -2.73738  SlogP: 2.2738  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0611548  Sterimol/B1: 2.34255  Sterimol/B2: 3.67648  Sterimol/B3: 4.45293
  Sterimol/B4: 5.7938  Sterimol/L: 15.1344 
 
 Surface and Volume Properties
  Accessible surface: 509.132  Positive charged surface: 339.403  Negative charged surface: 169.729  Volume: 261.375
  Hydrophobic surface: 378.551  Hydrophilic surface: 130.581
 
 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.