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ALFAAESAR-ZINC05240098

 MMsINC code: MMs00025796
Type: Neutral
Formula: C11H12ClNO3
SMILES:   Clc1ccc(cc1)C(CC(=O)N)CC(O)=O
InChI:   InChI=1/C11H12ClNO3/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H2,13,14)(H,15,16)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.674 g/mol  logS: -2.067  SlogP: 1.7737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209939  Sterimol/B1: 2.48254  Sterimol/B2: 3.84683  Sterimol/B3: 5.04234
  Sterimol/B4: 5.88912  Sterimol/L: 13.2075 
 
 Surface and Volume Properties
  Accessible surface: 429.526  Positive charged surface: 232.758  Negative charged surface: 196.768  Volume: 211.75
  Hydrophobic surface: 245.692  Hydrophilic surface: 183.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00025797
ALFAAESAR-ZINC05240098