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ANALYTICONDISCOVERY-ZINC04236959

 MMsINC code: MMs00032795
Type: Neutral
Formula: C22H32FNO4
SMILES:   Fc1ccc(cc1)CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(O)CC2)C
InChI:   InChI=1/C22H32FNO4/c1-21-10-9-19(27)22(2,13-25)18(21)8-7-17(26)16(21)11-20(28)24-12-14-3-5-15(23)6-4-14/h3-6,16-19,25-27H,7-13H2,1-2H3,(H,24,28)/t16-,17-,18-,19-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.499 g/mol  logS: -3.22736  SlogP: 2.6451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114993  Sterimol/B1: 2.20553  Sterimol/B2: 4.1011  Sterimol/B3: 6.02087
  Sterimol/B4: 6.09038  Sterimol/L: 17.9731 
 
 Surface and Volume Properties
  Accessible surface: 630.001  Positive charged surface: 432.501  Negative charged surface: 197.5  Volume: 373.125
  Hydrophobic surface: 443.251  Hydrophilic surface: 186.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.