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ALFAAESAR-ZINC00409341

 MMsINC code: MMs00021068
Type: Neutral
Formula: C8H8ClNO2
SMILES:   Clc1cc(C(OC)=O)c(N)cc1
InChI:   InChI=1/C8H8ClNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0657 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: 0.0133824  Sterimol/B1: 2.31657  Sterimol/B2: 2.42549  Sterimol/B3: 4.75769
  Sterimol/B4: 4.91436  Sterimol/L: 11.0976 
 
 Surface and Volume Properties
  Accessible surface: 357.734  Positive charged surface: 211.403  Negative charged surface: 146.331  Volume: 162.25
  Hydrophobic surface: 278.317  Hydrophilic surface: 79.417
 
 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.