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PUBCHEM-ZINC04217243

 MMsINC code: MMs03102375
Type: Neutral
Formula: C17H16Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1C1(OC(CO1)COCC#C)Cn1ccnc1
InChI:   InChI=1/C17H16Cl2N2O3/c1-2-7-22-9-14-10-23-17(24-14,11-21-6-5-20-12-21)15-4-3-13(18)8-16(15)19/h1,3-6,8,12,14H,7,9-11H2/t14-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=78.6284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.232 g/mol  logS: -4.67096  SlogP: 3.68601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122545  Sterimol/B1: 2.44864  Sterimol/B2: 2.85798  Sterimol/B3: 4.93814
  Sterimol/B4: 9.69874  Sterimol/L: 14.9852 
 
 Surface and Volume Properties
  Accessible surface: 580.71  Positive charged surface: 298.921  Negative charged surface: 281.79  Volume: 324.375
  Hydrophobic surface: 509.408  Hydrophilic surface: 71.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.