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CHEMBLOCK-ZINC00104003

 MMsINC code: MMs00497888
Type: Neutral
Formula: C15H17Cl2NO2
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)NC(CC)(C#C)C)C
InChI:   InChI=1/C15H17Cl2NO2/c1-5-15(4,6-2)18-14(19)10(3)20-13-8-7-11(16)9-12(13)17/h1,7-10H,6H2,2-4H3,(H,18,19)/t10-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.212 g/mol  logS: -5.17846  SlogP: 3.67881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833559  Sterimol/B1: 2.80377  Sterimol/B2: 3.69994  Sterimol/B3: 4.29343
  Sterimol/B4: 5.05462  Sterimol/L: 16.9007 
 
 Surface and Volume Properties
  Accessible surface: 554.095  Positive charged surface: 253.186  Negative charged surface: 300.909  Volume: 290.125
  Hydrophobic surface: 469.692  Hydrophilic surface: 84.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.