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PUBCHEM-ZINC03744059

MMsINC code: MMs03067705

Type: Neutral
Formula: C20H22FNO3
SMILES:   Fc1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1cc(OC)ccc1
InChI:   InChI=1/C20H22FNO3/c1-25-18-7-3-5-16(13-18)19(15-4-2-6-17(21)12-15)22-10-8-14(9-11-22)20(23)24/h2-7,12-14,19H,8-11H2,1H3,(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.1535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.398 g/mol  logS: -3.67429  SlogP: 3.8158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14501  Sterimol/B1: 2.83867  Sterimol/B2: 3.16084  Sterimol/B3: 4.84109
  Sterimol/B4: 9.18626  Sterimol/L: 16.0095 
 
 Surface and Volume Properties
  Accessible surface: 583.491  Positive charged surface: 386.42  Negative charged surface: 197.071  Volume: 330.125
  Hydrophobic surface: 482.983  Hydrophilic surface: 100.508
 
 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: no related molecules available.