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NCID-ZINC01731933

 MMsINC code: MMs02354721
Type: Ionized
Formula: C10H13ClNO2+
SMILES:   ClCC(=O)C([NH3+])Cc1ccc(O)cc1
InChI:   InChI=1/C10H12ClNO2/c11-6-10(14)9(12)5-7-1-3-8(13)4-2-7/h1-4,9,13H,5-6,12H2/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.672 g/mol  logS: -1.82156  SlogP: 0.35307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113025  Sterimol/B1: 2.6988  Sterimol/B2: 3.05111  Sterimol/B3: 3.39018
  Sterimol/B4: 4.79695  Sterimol/L: 12.9213 
 
 Surface and Volume Properties
  Accessible surface: 412.978  Positive charged surface: 233.055  Negative charged surface: 179.923  Volume: 199.5
  Hydrophobic surface: 212.813  Hydrophilic surface: 200.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02354720
NCID-ZINC01731933