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PUBCHEM-ZINC00596931

 MMsINC code: MMs02711233
Type: Neutral
Formula: C24H29FNO3+
SMILES:   FCC[N+]1(C2CC(OC(=O)C(O)(c3ccccc3)c3ccccc3)CC1CC2)C
InChI:   InChI=1/C24H29FNO3/c1-26(15-14-25)20-12-13-21(26)17-22(16-20)29-23(27)24(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20-22,28H,12-17H2,1H3/q+1/t20-,21+,22+,26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.498 g/mol  logS: -4.52793  SlogP: 3.8867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142681  Sterimol/B1: 2.64003  Sterimol/B2: 3.19893  Sterimol/B3: 5.03002
  Sterimol/B4: 7.54655  Sterimol/L: 16.5984 
 
 Surface and Volume Properties
  Accessible surface: 615.418  Positive charged surface: 400.205  Negative charged surface: 215.214  Volume: 385.25
  Hydrophobic surface: 525.587  Hydrophilic surface: 89.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.