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COMGENEX-ZINC06771527

 MMsINC code: MMs01204481
Type: Tautomer
Formula: C17H20N2O3
SMILES:   O(C)c1ccc(-n2nc(C3CC3)c(C(O)=O)c2CCC)cc1
InChI:   InChI=1/C17H20N2O3/c1-3-4-14-15(17(20)21)16(11-5-6-11)18-19(14)12-7-9-13(22-2)10-8-12/h7-11H,3-6H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=81.5211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -3.20384  SlogP: 3.40897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868216  Sterimol/B1: 2.21354  Sterimol/B2: 2.62828  Sterimol/B3: 4.43261
  Sterimol/B4: 8.79871  Sterimol/L: 15.3626 
 
 Surface and Volume Properties
  Accessible surface: 565.389  Positive charged surface: 373.604  Negative charged surface: 191.784  Volume: 298.625
  Hydrophobic surface: 394.774  Hydrophilic surface: 170.615
 
 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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Parent related molecule:


MMs01204480
COMGENEX-ZINC06771527