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ENAMINE-ZINC05391410

 MMsINC code: MMs01608903
Type: Neutral
Formula: C18H22N2O6
SMILES:   o1nc(CC)c(C(OC(C(=O)c2[nH]c(C)c(C(OC)=O)c2C)C)=O)c1C
InChI:   InChI=1/C18H22N2O6/c1-7-12-14(10(4)26-20-12)18(23)25-11(5)16(21)15-8(2)13(9(3)19-15)17(22)24-6/h11,19H,7H2,1-6H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=85.3336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.382 g/mol  logS: -3.1197  SlogP: 2.70513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968066  Sterimol/B1: 2.71033  Sterimol/B2: 2.85013  Sterimol/B3: 6.17011
  Sterimol/B4: 7.15522  Sterimol/L: 17.7051 
 
 Surface and Volume Properties
  Accessible surface: 640.993  Positive charged surface: 384.108  Negative charged surface: 256.884  Volume: 338.75
  Hydrophobic surface: 474.797  Hydrophilic surface: 166.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.