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PUBCHEM-ZINC02944923

 MMsINC code: MMs02964219
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6916 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: 0.0969333  Sterimol/B1: 2.83927  Sterimol/B2: 3.06962  Sterimol/B3: 4.06543
  Sterimol/B4: 5.49681  Sterimol/L: 15.9521 
 
 Surface and Volume Properties
  Accessible surface: 505.576  Positive charged surface: 322.513  Negative charged surface: 183.063  Volume: 270.625
  Hydrophobic surface: 386.963  Hydrophilic surface: 118.613
 
 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


MMs02964220
PUBCHEM-ZINC02944923