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COMGENEX-ZINC06838446

 MMsINC code: MMs01216459
Type: Neutral
Formula: C18H19NO6
SMILES:   O1c2cc(OCC(=O)c3c(C)c(n(C)c3C)C(OC)=O)ccc2OC1
InChI:   InChI=1/C18H19NO6/c1-10-16(11(2)19(3)17(10)18(21)22-4)13(20)8-23-12-5-6-14-15(7-12)25-9-24-14/h5-7H,8-9H2,1-4H3

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Potential Energy
Epot(MMFF94)=93.6297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.351 g/mol  logS: -2.83535  SlogP: 2.77814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568363  Sterimol/B1: 2.10834  Sterimol/B2: 3.3655  Sterimol/B3: 5.20639
  Sterimol/B4: 7.27637  Sterimol/L: 19.5221 
 
 Surface and Volume Properties
  Accessible surface: 607.317  Positive charged surface: 417.407  Negative charged surface: 189.909  Volume: 320.625
  Hydrophobic surface: 471.862  Hydrophilic surface: 135.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.