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PUBCHEM-ZINC00384472

 MMsINC code: MMs02669030
Type: Neutral
Formula: C19H21ClFNO2
SMILES:   Clc1ccc(cc1)C1(O)CCN(CC1)CC(O)c1ccc(F)cc1
InChI:   InChI=1/C19H21ClFNO2/c20-16-5-3-15(4-6-16)19(24)9-11-22(12-10-19)13-18(23)14-1-7-17(21)8-2-14/h1-8,18,23-24H,9-13H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.833 g/mol  logS: -4.2008  SlogP: 3.9031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710172  Sterimol/B1: 2.62038  Sterimol/B2: 3.48948  Sterimol/B3: 4.27274
  Sterimol/B4: 4.78013  Sterimol/L: 19.7318 
 
 Surface and Volume Properties
  Accessible surface: 583.474  Positive charged surface: 317.231  Negative charged surface: 266.243  Volume: 322.625
  Hydrophobic surface: 519.582  Hydrophilic surface: 63.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02669031
PUBCHEM-ZINC00384472