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IBS-ZINC00636545

 MMsINC code: MMs01756143
Type: Neutral
Formula: C20H21NO6
SMILES:   o1c(ccc1C(OCC)=O)-c1c(onc1C)-c1cc(CCC)c(O)cc1O
InChI:   InChI=1/C20H21NO6/c1-4-6-12-9-13(15(23)10-14(12)22)19-18(11(3)21-27-19)16-7-8-17(26-16)20(24)25-5-2/h7-10,22-23H,4-6H2,1-3H3

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Potential Energy
Epot(MMFF94)=83.8149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.389 g/mol  logS: -6.0625  SlogP: 4.45039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.386898  Sterimol/B1: 2.51753  Sterimol/B2: 3.71921  Sterimol/B3: 6.98058
  Sterimol/B4: 8.46837  Sterimol/L: 13.6475 
 
 Surface and Volume Properties
  Accessible surface: 639.876  Positive charged surface: 402.556  Negative charged surface: 237.32  Volume: 347.125
  Hydrophobic surface: 442.342  Hydrophilic surface: 197.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.