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ENAMINE-ZINC03320782

 MMsINC code: MMs01370085
Type: Neutral
Formula: C20H19NO3
SMILES:   o1nc(C)c(COC(=O)C(c2ccccc2)c2ccccc2)c1C
InChI:   InChI=1/C20H19NO3/c1-14-18(15(2)24-21-14)13-23-20(22)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,19H,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=94.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -4.51157  SlogP: 4.43314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19048  Sterimol/B1: 2.27964  Sterimol/B2: 3.21408  Sterimol/B3: 5.42753
  Sterimol/B4: 9.00886  Sterimol/L: 14.7863 
 
 Surface and Volume Properties
  Accessible surface: 581.155  Positive charged surface: 321.417  Negative charged surface: 259.738  Volume: 318.75
  Hydrophobic surface: 528.242  Hydrophilic surface: 52.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.