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NCID-ZINC01852051

 MMsINC code: MMs02371702
Type: Neutral
Formula: C10H7Cl2NO2
SMILES:   Clc1c2c([nH]cc2CC(O)=O)c(Cl)cc1
InChI:   InChI=1/C10H7Cl2NO2/c11-6-1-2-7(12)10-9(6)5(4-13-10)3-8(14)15/h1-2,4,13H,3H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.077 g/mol  logS: -3.17423  SlogP: 3.10177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07891  Sterimol/B1: 2.77386  Sterimol/B2: 2.81569  Sterimol/B3: 3.45617
  Sterimol/B4: 6.11521  Sterimol/L: 11.8856 
 
 Surface and Volume Properties
  Accessible surface: 399.063  Positive charged surface: 169.924  Negative charged surface: 225.529  Volume: 196.375
  Hydrophobic surface: 270.251  Hydrophilic surface: 128.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02371703
NCID-ZINC01852051