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PUBCHEM-ZINC06647462

 MMsINC code: MMs03834340
Type: Neutral
Formula: C21H24FNO4
SMILES:   Fc1cc(C(N2CCCCC2C(O)=O)c2cc(OC)ccc2)c(OC)cc1
InChI:   InChI=1/C21H24FNO4/c1-26-16-7-5-6-14(12-16)20(17-13-15(22)9-10-19(17)27-2)23-11-4-3-8-18(23)21(24)25/h5-7,9-10,12-13,18,20H,3-4,8,11H2,1-2H3,(H,24,25)/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.424 g/mol  logS: -4.16996  SlogP: 3.9669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288918  Sterimol/B1: 3.42233  Sterimol/B2: 5.72594  Sterimol/B3: 6.10784
  Sterimol/B4: 6.86051  Sterimol/L: 13.4758 
 
 Surface and Volume Properties
  Accessible surface: 594.247  Positive charged surface: 428.871  Negative charged surface: 165.376  Volume: 348.25
  Hydrophobic surface: 528.221  Hydrophilic surface: 66.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03834341
PUBCHEM-ZINC06647462