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PUBCHEM-ZINC03744914

MMsINC code: MMs03067928

Type: Ionized
Formula: C20H23FNO2+
SMILES:   Fc1cc(ccc1)C([NH+]1CCCC1C(O)=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C20H22FNO2/c1-13-9-14(2)11-16(10-13)19(15-5-3-6-17(21)12-15)22-8-4-7-18(22)20(23)24/h3,5-6,9-12,18-19H,4,7-8H2,1-2H3,(H,23,24)/p+1/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.1589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.407 g/mol  logS: -4.79088  SlogP: 2.75934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.387928  Sterimol/B1: 2.08431  Sterimol/B2: 5.97073  Sterimol/B3: 6.22612
  Sterimol/B4: 7.16909  Sterimol/L: 11.8347 
 
 Surface and Volume Properties
  Accessible surface: 576.312  Positive charged surface: 360.447  Negative charged surface: 215.865  Volume: 328.25
  Hydrophobic surface: 499.243  Hydrophilic surface: 77.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03067927
PUBCHEM-ZINC03744914