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PUBCHEM-ZINC05625122

 MMsINC code: MMs03327726
Type: Neutral
Formula: C12H14ClNO3
SMILES:   Clc1cc(ccc1)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C12H14ClNO3/c1-7(2)10(12(16)17)14-11(15)8-4-3-5-9(13)6-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.701 g/mol  logS: -2.99189  SlogP: 2.179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130017  Sterimol/B1: 2.30463  Sterimol/B2: 4.19426  Sterimol/B3: 4.78364
  Sterimol/B4: 4.84608  Sterimol/L: 12.7572 
 
 Surface and Volume Properties
  Accessible surface: 454.748  Positive charged surface: 227.949  Negative charged surface: 226.799  Volume: 232.5
  Hydrophobic surface: 310.637  Hydrophilic surface: 144.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03327727
PUBCHEM-ZINC05625122