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CHEMBRIDGE-ZINC00448331

 MMsINC code: MMs00617956
Type: Neutral
Formula: C18H17NO4
SMILES:   o1c2c(c(-c3ccccc3)c1C)c(NC(OCC)=O)c(O)cc2
InChI:   InChI=1/C18H17NO4/c1-3-22-18(21)19-17-13(20)9-10-14-16(17)15(11(2)23-14)12-7-5-4-6-8-12/h4-10,20H,3H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=72.5143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.337 g/mol  logS: -5.81415  SlogP: 4.68222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147969  Sterimol/B1: 2.82938  Sterimol/B2: 4.66779  Sterimol/B3: 4.72291
  Sterimol/B4: 6.15841  Sterimol/L: 13.3798 
 
 Surface and Volume Properties
  Accessible surface: 534.011  Positive charged surface: 342.566  Negative charged surface: 188.079  Volume: 297.625
  Hydrophobic surface: 414.834  Hydrophilic surface: 119.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.