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ENAMINE-ZINC05109798

 MMsINC code: MMs01587109
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3922 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: 0.0557403  Sterimol/B1: 2.77395  Sterimol/B2: 3.3522  Sterimol/B3: 4.21775
  Sterimol/B4: 5.63661  Sterimol/L: 18.0804 
 
 Surface and Volume Properties
  Accessible surface: 587.672  Positive charged surface: 331.912  Negative charged surface: 255.76  Volume: 312.625
  Hydrophobic surface: 477.255  Hydrophilic surface: 110.417
 
 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.