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PUBCHEM-ZINC05489292

 MMsINC code: MMs03284438
Type: Ionized
Formula: C17H18NO2-
SMILES:   O=C([O-])c1c2c(nc3c1CCCC3C)c(ccc2C)C
InChI:   InChI=1/C17H19NO2/c1-9-7-8-11(3)16-13(9)14(17(19)20)12-6-4-5-10(2)15(12)18-16/h7-8,10H,4-6H2,1-3H3,(H,19,20)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.336 g/mol  logS: -4.12824  SlogP: 2.65491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575407  Sterimol/B1: 2.93134  Sterimol/B2: 3.18412  Sterimol/B3: 3.26044
  Sterimol/B4: 7.64911  Sterimol/L: 12.5348 
 
 Surface and Volume Properties
  Accessible surface: 480.838  Positive charged surface: 292.942  Negative charged surface: 181.351  Volume: 267.125
  Hydrophobic surface: 395.001  Hydrophilic surface: 85.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03284437
PUBCHEM-ZINC05489292