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PUBCHEM-ZINC03678323

 MMsINC code: MMs03039870
Type: Ionized
Formula: C12H17ClNO2+
SMILES:   Clc1cccc(C([NH3+])CC(OCC)=O)c1C
InChI:   InChI=1/C12H16ClNO2/c1-3-16-12(15)7-11(14)9-5-4-6-10(13)8(9)2/h4-6,11H,3,7,14H2,1-2H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.726 g/mol  logS: -2.53747  SlogP: 1.98012  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113987  Sterimol/B1: 2.4821  Sterimol/B2: 4.2918  Sterimol/B3: 4.56507
  Sterimol/B4: 5.03122  Sterimol/L: 15.1461 
 
 Surface and Volume Properties
  Accessible surface: 476.472  Positive charged surface: 297.643  Negative charged surface: 178.829  Volume: 234.875
  Hydrophobic surface: 373.821  Hydrophilic surface: 102.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03039869
PUBCHEM-ZINC03678323