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PUBCHEM-ZINC03676880

 MMsINC code: MMs03039021
Type: Neutral
Formula: C9H10ClNO3
SMILES:   Clc1cc(OC)ccc1C(N)C(O)=O
InChI:   InChI=1/C9H10ClNO3/c1-14-5-2-3-6(7(10)4-5)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.636 g/mol  logS: -1.83031  SlogP: 1.5285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09483  Sterimol/B1: 3.06983  Sterimol/B2: 3.39024  Sterimol/B3: 4.11919
  Sterimol/B4: 4.28689  Sterimol/L: 11.8708 
 
 Surface and Volume Properties
  Accessible surface: 392.352  Positive charged surface: 233.667  Negative charged surface: 158.685  Volume: 184.75
  Hydrophobic surface: 246.049  Hydrophilic surface: 146.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03039022
PUBCHEM-ZINC03676880