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CHEMBLOCK-ZINC00077225

 MMsINC code: MMs00494212
Type: Neutral
Formula: C14H14ClNO
SMILES:   Clc1ccccc1\C=C\C(=O)NC(C#C)(C)C
InChI:   InChI=1/C14H14ClNO/c1-4-14(2,3)16-13(17)10-9-11-7-5-6-8-12(11)15/h1,5-10H,2-3H3,(H,16,17)/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.725 g/mol  logS: -4.34419  SlogP: 2.88121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424228  Sterimol/B1: 2.3754  Sterimol/B2: 4.11681  Sterimol/B3: 4.87383
  Sterimol/B4: 5.2172  Sterimol/L: 15.115 
 
 Surface and Volume Properties
  Accessible surface: 488.952  Positive charged surface: 223.177  Negative charged surface: 265.774  Volume: 248.75
  Hydrophobic surface: 418.651  Hydrophilic surface: 70.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00494213
CHEMBLOCK-ZINC00077225