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ENAMINE-ZINC03407624

 MMsINC code: MMs01423766
Type: Neutral
Formula: C16H13ClN2O2
SMILES:   Clc1ccc(cc1OCC(=O)Nc1cc(ccc1)C#N)C
InChI:   InChI=1/C16H13ClN2O2/c1-11-5-6-14(17)15(7-11)21-10-16(20)19-13-4-2-3-12(8-13)9-18/h2-8H,10H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.745 g/mol  logS: -4.99083  SlogP: 3.5376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019192  Sterimol/B1: 2.30717  Sterimol/B2: 2.64989  Sterimol/B3: 3.49402
  Sterimol/B4: 7.27902  Sterimol/L: 16.4203 
 
 Surface and Volume Properties
  Accessible surface: 547.592  Positive charged surface: 280.411  Negative charged surface: 267.181  Volume: 278.5
  Hydrophobic surface: 419.712  Hydrophilic surface: 127.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.