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CHEMDIV-ZINC06876611

 MMsINC code: MMs01051681
Type: Neutral
Formula: C17H22N2O4
SMILES:   o1cccc1-c1onc(c1)COCC(=O)N(C)C1CCCCC1
InChI:   InChI=1/C17H22N2O4/c1-19(14-6-3-2-4-7-14)17(20)12-21-11-13-10-16(23-18-13)15-8-5-9-22-15/h5,8-10,14H,2-4,6-7,11-12H2,1H3

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Potential Energy
Epot(MMFF94)=66.1899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -3.8007  SlogP: 3.5087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348974  Sterimol/B1: 2.3447  Sterimol/B2: 3.62399  Sterimol/B3: 3.62482
  Sterimol/B4: 7.54885  Sterimol/L: 18.6099 
 
 Surface and Volume Properties
  Accessible surface: 601.82  Positive charged surface: 400.143  Negative charged surface: 201.677  Volume: 307.75
  Hydrophobic surface: 525.519  Hydrophilic surface: 76.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.