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PUBCHEM-ZINC02005474

 MMsINC code: MMs02845827
Type: Ionized
Formula: C16H10Cl2NO3-
SMILES:   Clc1cc(Cl)ccc1-c1oc2c(n1)cc(cc2)C(C(=O)[O-])C
InChI:   InChI=1/C16H11Cl2NO3/c1-8(16(20)21)9-2-5-14-13(6-9)19-15(22-14)11-4-3-10(17)7-12(11)18/h2-8H,1H3,(H,20,21)/p-1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.166 g/mol  logS: -6.66222  SlogP: 3.655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378086  Sterimol/B1: 2.16104  Sterimol/B2: 4.18199  Sterimol/B3: 4.91122
  Sterimol/B4: 5.36574  Sterimol/L: 17.2002 
 
 Surface and Volume Properties
  Accessible surface: 533.973  Positive charged surface: 220.55  Negative charged surface: 313.423  Volume: 282
  Hydrophobic surface: 408.284  Hydrophilic surface: 125.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02845826
PUBCHEM-ZINC02005474