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NCID-ZINC01681113

 MMsINC code: MMs02315112
Type: Neutral
Formula: C10H13ClO3
SMILES:   ClCCOCCOc1ccccc1O
InChI:   InChI=1/C10H13ClO3/c11-5-6-13-7-8-14-10-4-2-1-3-9(10)12/h1-4,12H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.664 g/mol  logS: -1.98123  SlogP: 2.0264  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0752332  Sterimol/B1: 3.60454  Sterimol/B2: 3.83817  Sterimol/B3: 3.98847
  Sterimol/B4: 4.0947  Sterimol/L: 13.822 
 
 Surface and Volume Properties
  Accessible surface: 455.014  Positive charged surface: 287.636  Negative charged surface: 167.378  Volume: 201.625
  Hydrophobic surface: 328.471  Hydrophilic surface: 126.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.