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PUBCHEM-ZINC02005578

MMsINC code: MMs02845902

Type: Neutral
Formula: C21H23ClFNO3
SMILES:   Clc1ccc(cc1)C1(O)CCN(CC1)CCC(O)C(=O)c1ccc(F)cc1
InChI:   InChI=1/C21H23ClFNO3/c22-17-5-3-16(4-6-17)21(27)10-13-24(14-11-21)12-9-19(25)20(26)15-1-7-18(23)8-2-15/h1-8,19,25,27H,9-14H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.8524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.87 g/mol  logS: -4.73392  SlogP: 3.7079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076123  Sterimol/B1: 2.34705  Sterimol/B2: 4.65561  Sterimol/B3: 5.44906
  Sterimol/B4: 5.53089  Sterimol/L: 18.9036 
 
 Surface and Volume Properties
  Accessible surface: 641.651  Positive charged surface: 346.481  Negative charged surface: 295.17  Volume: 361
  Hydrophobic surface: 542.964  Hydrophilic surface: 98.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02845903
PUBCHEM-ZINC02005578