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CHEMBLOCK-ZINC01443527

 MMsINC code: MMs00527537
Type: Neutral
Formula: C9H12ClNO2
SMILES:   ClCc1cc(oc1CCC)C(=O)N
InChI:   InChI=1/C9H12ClNO2/c1-2-3-7-6(5-10)4-8(13-7)9(11)12/h4H,2-3,5H2,1H3,(H2,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.653 g/mol  logS: -3.15779  SlogP: 2.33617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0719578  Sterimol/B1: 2.51704  Sterimol/B2: 2.55532  Sterimol/B3: 3.73184
  Sterimol/B4: 6.66673  Sterimol/L: 11.7457 
 
 Surface and Volume Properties
  Accessible surface: 406.995  Positive charged surface: 245.237  Negative charged surface: 161.758  Volume: 185.75
  Hydrophobic surface: 191.866  Hydrophilic surface: 215.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.