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PUBCHEM-ZINC03616812

 MMsINC code: MMs03023334
Type: Neutral
Formula: C9H10ClNO
SMILES:   Clc1ccc(cc1)C(=O)C(N)C
InChI:   InChI=1/C9H10ClNO/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-6H,11H2,1H3/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.638 g/mol  logS: -2.44265  SlogP: 1.8699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663008  Sterimol/B1: 2.30033  Sterimol/B2: 2.95848  Sterimol/B3: 3.64028
  Sterimol/B4: 4.79677  Sterimol/L: 12.1269 
 
 Surface and Volume Properties
  Accessible surface: 369.121  Positive charged surface: 181.695  Negative charged surface: 187.426  Volume: 171.25
  Hydrophobic surface: 259.703  Hydrophilic surface: 109.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03023335
PUBCHEM-ZINC03616812