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PUBCHEM-ZINC03629575

 MMsINC code: MMs03026936
Type: Neutral
Formula: C10H12ClNO2
SMILES:   ClC(CCc1ccc(nc1)C(O)=O)C
InChI:   InChI=1/C10H12ClNO2/c1-7(11)2-3-8-4-5-9(10(13)14)12-6-8/h4-7H,2-3H2,1H3,(H,13,14)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.664 g/mol  logS: -1.57835  SlogP: 2.75957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717119  Sterimol/B1: 2.33424  Sterimol/B2: 2.92158  Sterimol/B3: 4.18983
  Sterimol/B4: 4.26339  Sterimol/L: 14.1264 
 
 Surface and Volume Properties
  Accessible surface: 418.046  Positive charged surface: 240.053  Negative charged surface: 177.992  Volume: 198
  Hydrophobic surface: 220.075  Hydrophilic surface: 197.971
 
 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


MMs03026937
PUBCHEM-ZINC03629575