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ASINEX-ZINC00198544

 MMsINC code: MMs00090767
Type: Neutral
Formula: C11H12ClNO3
SMILES:   Clc1nc2CC(OCc2cc1C(O)=O)(C)C
InChI:   InChI=1/C11H12ClNO3/c1-11(2)4-8-6(5-16-11)3-7(10(14)15)9(12)13-8/h3H,4-5H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.674 g/mol  logS: -2.2491  SlogP: 2.55087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082639  Sterimol/B1: 2.11673  Sterimol/B2: 3.29231  Sterimol/B3: 4.36742
  Sterimol/B4: 5.47078  Sterimol/L: 12.7207 
 
 Surface and Volume Properties
  Accessible surface: 414.87  Positive charged surface: 238.834  Negative charged surface: 176.036  Volume: 209.875
  Hydrophobic surface: 250.046  Hydrophilic surface: 164.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00090768
ASINEX-ZINC00198544