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CHEMBRIDGE-ZINC04893242

 MMsINC code: MMs00809150
Type: Neutral
Formula: C16H14ClNO4
SMILES:   Clc1ccc(N2C(=O)C3C(CC=C(C3)C)C2=O)cc1C(O)=O
InChI:   InChI=1/C16H14ClNO4/c1-8-2-4-10-11(6-8)15(20)18(14(10)19)9-3-5-13(17)12(7-9)16(21)22/h2-3,5,7,10-11H,4,6H2,1H3,(H,21,22)/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.744 g/mol  logS: -2.98268  SlogP: 2.8839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735291  Sterimol/B1: 2.56414  Sterimol/B2: 4.22854  Sterimol/B3: 4.70487
  Sterimol/B4: 4.74332  Sterimol/L: 15.2351 
 
 Surface and Volume Properties
  Accessible surface: 502.697  Positive charged surface: 270.134  Negative charged surface: 232.563  Volume: 274.375
  Hydrophobic surface: 343.492  Hydrophilic surface: 159.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00809151
CHEMBRIDGE-ZINC04893242