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ENAMINE-ZINC03310680

 MMsINC code: MMs01363691
Type: Neutral
Formula: C14H15NO4
SMILES:   o1nc(C)c(COC(=O)c2ccc(cc2)CO)c1C
InChI:   InChI=1/C14H15NO4/c1-9-13(10(2)19-15-9)8-18-14(17)12-5-3-11(7-16)4-6-12/h3-6,16H,7-8H2,1-2H3

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Potential Energy
Epot(MMFF94)=55.6458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.277 g/mol  logS: -2.57866  SlogP: 2.67354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111339  Sterimol/B1: 2.19687  Sterimol/B2: 3.659  Sterimol/B3: 4.21217
  Sterimol/B4: 7.05232  Sterimol/L: 14.8236 
 
 Surface and Volume Properties
  Accessible surface: 506.894  Positive charged surface: 299.138  Negative charged surface: 207.756  Volume: 250.125
  Hydrophobic surface: 378.766  Hydrophilic surface: 128.128
 
 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.