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CHEMDIV-ZINC03904975

 MMsINC code: MMs00918854
Type: Neutral
Formula: C17H24FNO2
SMILES:   Fc1ccc(cc1)C(OC(CN1C(CCCC1C)C)C)=O
InChI:   InChI=1/C17H24FNO2/c1-12-5-4-6-13(2)19(12)11-14(3)21-17(20)15-7-9-16(18)10-8-15/h7-10,12-14H,4-6,11H2,1-3H3/t12-,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.382 g/mol  logS: -3.69526  SlogP: 3.6339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133088  Sterimol/B1: 3.19211  Sterimol/B2: 4.15347  Sterimol/B3: 4.64344
  Sterimol/B4: 5.85644  Sterimol/L: 14.566 
 
 Surface and Volume Properties
  Accessible surface: 528.665  Positive charged surface: 331.613  Negative charged surface: 197.052  Volume: 294.5
  Hydrophobic surface: 447.362  Hydrophilic surface: 81.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00918855
CHEMDIV-ZINC03904975