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ASINEX-ZINC06681936

 MMsINC code: MMs00445423
Type: Neutral
Formula: C12H12ClNO3
SMILES:   Clc1cc2cc(n(c2cc1)CCOC)C(O)=O
InChI:   InChI=1/C12H12ClNO3/c1-17-5-4-14-10-3-2-9(13)6-8(10)7-11(14)12(15)16/h2-3,6-7H,4-5H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.685 g/mol  logS: -2.56804  SlogP: 2.9057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715826  Sterimol/B1: 2.20422  Sterimol/B2: 2.84665  Sterimol/B3: 3.82341
  Sterimol/B4: 7.3732  Sterimol/L: 13.9819 
 
 Surface and Volume Properties
  Accessible surface: 454.983  Positive charged surface: 264.382  Negative charged surface: 185.376  Volume: 224.5
  Hydrophobic surface: 356.982  Hydrophilic surface: 98.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00445424
ASINEX-ZINC06681936