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CHEMSTAR-ZINC04099749

 MMsINC code: MMs01102380
Type: Neutral
Formula: C16H17NO5
SMILES:   OC12C(C(OCCC)=O)=C(NC1(O)c1c(cccc1)C2=O)C
InChI:   InChI=1/C16H17NO5/c1-3-8-22-14(19)12-9(2)17-16(21)11-7-5-4-6-10(11)13(18)15(12,16)20/h4-7,17,20-21H,3,8H2,1-2H3/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=131.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.314 g/mol  logS: -2.90432  SlogP: 0.901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555373  Sterimol/B1: 3.29928  Sterimol/B2: 3.58583  Sterimol/B3: 3.8323
  Sterimol/B4: 7.60271  Sterimol/L: 15.1597 
 
 Surface and Volume Properties
  Accessible surface: 521.674  Positive charged surface: 340.422  Negative charged surface: 181.252  Volume: 276.75
  Hydrophobic surface: 357.791  Hydrophilic surface: 163.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.