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PUBCHEM-ZINC02944921

 MMsINC code: MMs02964215
Type: Neutral
Formula: C15H22FNO2
SMILES:   Fc1ccc(cc1)CC(N)C(C(C)C)C(OCC)=O
InChI:   InChI=1/C15H22FNO2/c1-4-19-15(18)14(10(2)3)13(17)9-11-5-7-12(16)8-6-11/h5-8,10,13-14H,4,9,17H2,1-3H3/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.344 g/mol  logS: -3.25576  SlogP: 2.53077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103577  Sterimol/B1: 2.44064  Sterimol/B2: 3.00264  Sterimol/B3: 4.23409
  Sterimol/B4: 6.42066  Sterimol/L: 15.0734 
 
 Surface and Volume Properties
  Accessible surface: 508.385  Positive charged surface: 323.68  Negative charged surface: 184.705  Volume: 271.875
  Hydrophobic surface: 399.76  Hydrophilic surface: 108.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02964216
PUBCHEM-ZINC02944921