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PUBCHEM-ZINC03757121

 MMsINC code: MMs03071680
Type: Neutral
Formula: C17H12ClNO3
SMILES:   Clc1cc2c(nc(cc2C(O)=O)-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C17H12ClNO3/c1-22-12-5-2-10(3-6-12)16-9-14(17(20)21)13-8-11(18)4-7-15(13)19-16/h2-9H,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.74 g/mol  logS: -5.12267  SlogP: 4.262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00323692  Sterimol/B1: 2.37192  Sterimol/B2: 2.37793  Sterimol/B3: 4.96969
  Sterimol/B4: 5.72232  Sterimol/L: 17.5705 
 
 Surface and Volume Properties
  Accessible surface: 542.482  Positive charged surface: 279.892  Negative charged surface: 250.086  Volume: 278.5
  Hydrophobic surface: 420.875  Hydrophilic surface: 121.607
 
 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


MMs03071681
PUBCHEM-ZINC03757121