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PUBCHEM-ZINC05161852

 MMsINC code: MMs03217318
Type: Neutral
Formula: C10H12ClNO2
SMILES:   ClCCNc1ccc(cc1)CC(O)=O
InChI:   InChI=1/C10H12ClNO2/c11-5-6-12-9-3-1-8(2-4-9)7-10(13)14/h1-4,12H,5-7H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.664 g/mol  logS: -1.97749  SlogP: 1.96437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0528416  Sterimol/B1: 2.5387  Sterimol/B2: 2.65707  Sterimol/B3: 3.67846
  Sterimol/B4: 4.88843  Sterimol/L: 14.8323 
 
 Surface and Volume Properties
  Accessible surface: 426.817  Positive charged surface: 247.383  Negative charged surface: 179.433  Volume: 198.875
  Hydrophobic surface: 239.558  Hydrophilic surface: 187.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03217319
PUBCHEM-ZINC05161852