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NCID-ZINC01600286

 MMsINC code: MMs02253464
Type: Neutral
Formula: C11H11ClO2
SMILES:   ClCCOC(=O)\C=C\c1ccccc1
InChI:   InChI=1/C11H11ClO2/c12-8-9-14-11(13)7-6-10-4-2-1-3-5-10/h1-7H,8-9H2/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.66 g/mol  logS: -3.03771  SlogP: 2.4818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0134928  Sterimol/B1: 2.43939  Sterimol/B2: 3.40586  Sterimol/B3: 3.45951
  Sterimol/B4: 4.45221  Sterimol/L: 14.7359 
 
 Surface and Volume Properties
  Accessible surface: 443.788  Positive charged surface: 223.974  Negative charged surface: 219.814  Volume: 201.375
  Hydrophobic surface: 334.415  Hydrophilic surface: 109.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.