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ALFAAESAR-ZINC02564046

 MMsINC code: MMs00023809
Type: Neutral
Formula: C12H17ClO2
SMILES:   Clc1cc(OCCC)ccc1OCCC
InChI:   InChI=1/C12H17ClO2/c1-3-7-14-10-5-6-12(11(13)9-10)15-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.719 g/mol  logS: -3.27789  SlogP: 3.9176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165498  Sterimol/B1: 2.3753  Sterimol/B2: 2.37692  Sterimol/B3: 4.26543
  Sterimol/B4: 4.77045  Sterimol/L: 17.1025 
 
 Surface and Volume Properties
  Accessible surface: 485.775  Positive charged surface: 306.113  Negative charged surface: 179.662  Volume: 228.875
  Hydrophobic surface: 431.566  Hydrophilic surface: 54.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.