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MAYBRIDGE-ZINC00155220

 MMsINC code: MMs02142829
Type: Neutral
Formula: C17H17ClN2O2
SMILES:   Clc1cc2NCN=C(OCC(O)c3ccc(cc3)C)c2cc1
InChI:   InChI=1/C17H17ClN2O2/c1-11-2-4-12(5-3-11)16(21)9-22-17-14-7-6-13(18)8-15(14)19-10-20-17/h2-8,16,19,21H,9-10H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=74.2336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.788 g/mol  logS: -4.28575  SlogP: 3.62372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508571  Sterimol/B1: 3.60093  Sterimol/B2: 3.63981  Sterimol/B3: 4.21377
  Sterimol/B4: 5.12207  Sterimol/L: 18.5323 
 
 Surface and Volume Properties
  Accessible surface: 577.378  Positive charged surface: 338.557  Negative charged surface: 238.82  Volume: 295.5
  Hydrophobic surface: 478.435  Hydrophilic surface: 98.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.