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TYGER-ZINC04202616

 MMsINC code: MMs03950429
Type: Ionized
Formula: C14H7ClNO3-
SMILES:   Clc1c2c(Nc3c(cccc3)C2=O)c(cc1)C(=O)[O-]
InChI:   InChI=1/C14H8ClNO3/c15-9-6-5-8(14(18)19)12-11(9)13(17)7-3-1-2-4-10(7)16-12/h1-6H,(H,16,17)(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.667 g/mol  logS: -4.39665  SlogP: 1.9915  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.34986e-08  Sterimol/B1: 2.09744  Sterimol/B2: 2.0977  Sterimol/B3: 5.24993
  Sterimol/B4: 5.29249  Sterimol/L: 12.4405 
 
 Surface and Volume Properties
  Accessible surface: 431.824  Positive charged surface: 181.962  Negative charged surface: 249.861  Volume: 229.75
  Hydrophobic surface: 318.994  Hydrophilic surface: 112.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03950428
TYGER-ZINC04202616