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ENAMINE-ZINC03445240

 MMsINC code: MMs01446913
Type: Neutral
Formula: C18H17NO6
SMILES:   O1c2c(cc(CC)c(O)c2)C(=CC1=O)COC(=O)c1c(noc1C)C
InChI:   InChI=1/C18H17NO6/c1-4-11-5-13-12(6-16(21)24-15(13)7-14(11)20)8-23-18(22)17-9(2)19-25-10(17)3/h5-7,20H,4,8H2,1-3H3

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Potential Energy
Epot(MMFF94)=82.5912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.335 g/mol  logS: -4.54353  SlogP: 2.71881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110559  Sterimol/B1: 2.41435  Sterimol/B2: 4.33285  Sterimol/B3: 4.93798
  Sterimol/B4: 8.39552  Sterimol/L: 15.9889 
 
 Surface and Volume Properties
  Accessible surface: 592.771  Positive charged surface: 322.89  Negative charged surface: 269.881  Volume: 308.875
  Hydrophobic surface: 412.17  Hydrophilic surface: 180.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.