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PUBCHEM-ZINC02032547

 MMsINC code: MMs02859466
Type: Neutral
Formula: C16H11Cl2NO3
SMILES:   Clc1cc(Cl)ccc1-c1oc2cc(ccc2n1)C(C(O)=O)C
InChI:   InChI=1/C16H11Cl2NO3/c1-8(16(20)21)9-2-5-13-14(6-9)22-15(19-13)11-4-3-10(17)7-12(11)18/h2-8H,1H3,(H,20,21)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.174 g/mol  logS: -6.40177  SlogP: 4.9897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376516  Sterimol/B1: 2.3631  Sterimol/B2: 4.47006  Sterimol/B3: 4.67471
  Sterimol/B4: 5.02421  Sterimol/L: 17.6873 
 
 Surface and Volume Properties
  Accessible surface: 540.542  Positive charged surface: 253.012  Negative charged surface: 287.529  Volume: 283.5
  Hydrophobic surface: 402.808  Hydrophilic surface: 137.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02859467
PUBCHEM-ZINC02032547