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CHEMBLOCK-ZINC00110179

 MMsINC code: MMs00499221
Type: Neutral
Formula: C18H14ClNO3
SMILES:   Clc1ccc(cc1)C(=O)CC(C(O)=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H14ClNO3/c19-12-7-5-11(6-8-12)17(21)9-14(18(22)23)15-10-20-16-4-2-1-3-13(15)16/h1-8,10,14,20H,9H2,(H,22,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.767 g/mol  logS: -4.29567  SlogP: 4.2625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118352  Sterimol/B1: 2.47678  Sterimol/B2: 4.51009  Sterimol/B3: 4.83876
  Sterimol/B4: 6.07633  Sterimol/L: 17.0944 
 
 Surface and Volume Properties
  Accessible surface: 558.505  Positive charged surface: 273.523  Negative charged surface: 280.266  Volume: 294.25
  Hydrophobic surface: 421.908  Hydrophilic surface: 136.597
 
 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


MMs00499222
CHEMBLOCK-ZINC00110179