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CHEMBRIDGE-ZINC04903144

 MMsINC code: MMs00809979
Type: Neutral
Formula: C16H14ClNO4
SMILES:   Clc1ccc(N2C(=O)C3C(CC=CC3C)C2=O)cc1C(O)=O
InChI:   InChI=1/C16H14ClNO4/c1-8-3-2-4-10-13(8)15(20)18(14(10)19)9-5-6-12(17)11(7-9)16(21)22/h2-3,5-8,10,13H,4H2,1H3,(H,21,22)/t8-,10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.744 g/mol  logS: -3.1675  SlogP: 2.7398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866165  Sterimol/B1: 2.74421  Sterimol/B2: 2.77938  Sterimol/B3: 4.52159
  Sterimol/B4: 6.3983  Sterimol/L: 13.6594 
 
 Surface and Volume Properties
  Accessible surface: 496.067  Positive charged surface: 268.228  Negative charged surface: 227.839  Volume: 273.5
  Hydrophobic surface: 312.194  Hydrophilic surface: 183.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00809980
CHEMBRIDGE-ZINC04903144