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ENAMINE-ZINC05109800

 MMsINC code: MMs01587110
Type: Neutral
Formula: C17H21ClFNO3
SMILES:   Clc1cccc(F)c1C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C17H21ClFNO3/c1-10-5-3-8-14(11(10)2)20-15(21)9-23-17(22)16-12(18)6-4-7-13(16)19/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3,(H,20,21)/t10-,11+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.81 g/mol  logS: -5.15658  SlogP: 3.5768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552302  Sterimol/B1: 2.94794  Sterimol/B2: 4.01243  Sterimol/B3: 4.53031
  Sterimol/B4: 5.49336  Sterimol/L: 17.5254 
 
 Surface and Volume Properties
  Accessible surface: 586.274  Positive charged surface: 327.614  Negative charged surface: 258.66  Volume: 313.375
  Hydrophobic surface: 483.19  Hydrophilic surface: 103.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.