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OTAVA-ZINC05009318

 MMsINC code: MMs02586453
Type: Ionized
Formula: C17H12ClN2O3-
SMILES:   Clc1ccc2c(ncc(C(=O)[O-])c2Nc2ccc(O)cc2)c1C
InChI:   InChI=1/C17H13ClN2O3/c1-9-14(18)7-6-12-15(9)19-8-13(17(22)23)16(12)20-10-2-4-11(21)5-3-10/h2-8,21H,1H3,(H,19,20)(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.747 g/mol  logS: -4.3564  SlogP: 3.00932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561046  Sterimol/B1: 3.13415  Sterimol/B2: 3.18352  Sterimol/B3: 4.75171
  Sterimol/B4: 7.70122  Sterimol/L: 14.3269 
 
 Surface and Volume Properties
  Accessible surface: 524.63  Positive charged surface: 265.506  Negative charged surface: 256.34  Volume: 287.5
  Hydrophobic surface: 381.701  Hydrophilic surface: 142.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02586452
OTAVA-ZINC05009318