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CHEMDIV-ZINC00090217

 MMsINC code: MMs00831931
Type: Neutral
Formula: C15H17NO4
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCC)=O)c1C
InChI:   InChI=1/C15H17NO4/c1-4-18-15(17)12-5-7-13(8-6-12)19-9-14-10(2)16-20-11(14)3/h5-8H,4,9H2,1-3H3

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Potential Energy
Epot(MMFF94)=66.6528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.304 g/mol  logS: -3.18523  SlogP: 3.31354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847347  Sterimol/B1: 2.03531  Sterimol/B2: 4.61561  Sterimol/B3: 4.61861
  Sterimol/B4: 6.00627  Sterimol/L: 17.0801 
 
 Surface and Volume Properties
  Accessible surface: 541.699  Positive charged surface: 324.202  Negative charged surface: 217.497  Volume: 265.625
  Hydrophobic surface: 446.051  Hydrophilic surface: 95.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.