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KEYORGANICS-ZINC01394470

 MMsINC code: MMs02102118
Type: Neutral
Formula: C17H22FNO3
SMILES:   Fc1ccccc1C(NC(OCC)=O)C1CCCCCC1=O
InChI:   InChI=1/C17H22FNO3/c1-2-22-17(21)19-16(12-8-6-7-10-14(12)18)13-9-4-3-5-11-15(13)20/h6-8,10,13,16H,2-5,9,11H2,1H3,(H,19,21)/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.365 g/mol  logS: -3.78259  SlogP: 3.8578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177302  Sterimol/B1: 3.16739  Sterimol/B2: 4.76982  Sterimol/B3: 5.88514
  Sterimol/B4: 6.41306  Sterimol/L: 13.2686 
 
 Surface and Volume Properties
  Accessible surface: 539.675  Positive charged surface: 353.368  Negative charged surface: 186.307  Volume: 295
  Hydrophobic surface: 464.862  Hydrophilic surface: 74.813
 
 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: no related molecules available.