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PUBCHEM-ZINC02005469

 MMsINC code: MMs02845820
Type: Neutral
Formula: C16H12ClNO3
SMILES:   Clc1ccccc1-c1oc2c(n1)cc(cc2)C(C(O)=O)C
InChI:   InChI=1/C16H12ClNO3/c1-9(16(19)20)10-6-7-14-13(8-10)18-15(21-14)11-4-2-3-5-12(11)17/h2-9H,1H3,(H,19,20)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.729 g/mol  logS: -5.66748  SlogP: 4.3363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383507  Sterimol/B1: 2.36346  Sterimol/B2: 4.47276  Sterimol/B3: 4.69239
  Sterimol/B4: 5.02451  Sterimol/L: 16.4655 
 
 Surface and Volume Properties
  Accessible surface: 516.429  Positive charged surface: 280.409  Negative charged surface: 236.021  Volume: 267.125
  Hydrophobic surface: 380.794  Hydrophilic surface: 135.635
 
 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


MMs02845821
PUBCHEM-ZINC02005469