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CHEMBLOCK-ZINC03079515

 MMsINC code: MMs00535237
Type: Neutral
Formula: C14H20FNO2
SMILES:   Fc1cc(ccc1)C(OCCCN(CC)CC)=O
InChI:   InChI=1/C14H20FNO2/c1-3-16(4-2)9-6-10-18-14(17)12-7-5-8-13(15)11-12/h5,7-8,11H,3-4,6,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.317 g/mol  logS: -2.81567  SlogP: 2.7144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414828  Sterimol/B1: 2.16908  Sterimol/B2: 2.41384  Sterimol/B3: 4.54913
  Sterimol/B4: 6.26491  Sterimol/L: 15.8236 
 
 Surface and Volume Properties
  Accessible surface: 526.073  Positive charged surface: 348.16  Negative charged surface: 177.913  Volume: 258.5
  Hydrophobic surface: 443.957  Hydrophilic surface: 82.116
 
 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


MMs00535238
CHEMBLOCK-ZINC03079515