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PUBCHEM-ZINC03690532

 MMsINC code: MMs03043688
Type: Neutral
Formula: C16H16FNO
SMILES:   Fc1cc(cc(c1)C)C1NCCc2c1ccc(O)c2
InChI:   InChI=1/C16H16FNO/c1-10-6-12(8-13(17)7-10)16-15-3-2-14(19)9-11(15)4-5-18-16/h2-3,6-9,16,18-19H,4-5H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.308 g/mol  logS: -3.4841  SlogP: 3.17029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150174  Sterimol/B1: 2.53397  Sterimol/B2: 4.12038  Sterimol/B3: 5.64344
  Sterimol/B4: 5.87398  Sterimol/L: 12.7794 
 
 Surface and Volume Properties
  Accessible surface: 480.902  Positive charged surface: 303.976  Negative charged surface: 176.926  Volume: 250.75
  Hydrophobic surface: 407.843  Hydrophilic surface: 73.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03043689
PUBCHEM-ZINC03690532