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CHEMBLOCK-ZINC04344261

 MMsINC code: MMs00548565
Type: Neutral
Formula: C8H8ClNO2
SMILES:   Clc1ccc(N)cc1C(OC)=O
InChI:   InChI=1/C8H8ClNO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.61 g/mol  logS: -2.22178  SlogP: 1.7088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115323  Sterimol/B1: 2.37461  Sterimol/B2: 2.3755  Sterimol/B3: 3.46023
  Sterimol/B4: 5.85161  Sterimol/L: 10.9085 
 
 Surface and Volume Properties
  Accessible surface: 361.509  Positive charged surface: 222.417  Negative charged surface: 139.092  Volume: 162.5
  Hydrophobic surface: 269.795  Hydrophilic surface: 91.714
 
 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: no related molecules available.