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PEAKDALE-ZINC01495965

 MMsINC code: MMs02609696
Type: Neutral
Formula: C16H15ClN2O4
SMILES:   Clc1cnc(OC(C(OCC)=O)c2cc3CCOc3cc2)nc1
InChI:   InChI=1/C16H15ClN2O4/c1-2-21-15(20)14(23-16-18-8-12(17)9-19-16)11-3-4-13-10(7-11)5-6-22-13/h3-4,7-9,14H,2,5-6H2,1H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.759 g/mol  logS: -4.41168  SlogP: 2.84357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134148  Sterimol/B1: 2.48195  Sterimol/B2: 3.58112  Sterimol/B3: 4.46043
  Sterimol/B4: 9.06356  Sterimol/L: 16.5211 
 
 Surface and Volume Properties
  Accessible surface: 582.503  Positive charged surface: 377.065  Negative charged surface: 205.438  Volume: 295
  Hydrophobic surface: 490.727  Hydrophilic surface: 91.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.