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ANALYTICONDISCOVERY-ZINC04222644

 MMsINC code: MMs00031128
Type: Neutral
Formula: C24H28FNO4
SMILES:   Fc1ccc(cc1)CNC(=O)C(C)C1Cc2c(CC1)c(cc(OCC(O)=O)c2C)C
InChI:   InChI=1/C24H28FNO4/c1-14-10-22(30-13-23(27)28)16(3)21-11-18(6-9-20(14)21)15(2)24(29)26-12-17-4-7-19(25)8-5-17/h4-5,7-8,10,15,18H,6,9,11-13H2,1-3H3,(H,26,29)(H,27,28)/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.489 g/mol  logS: -5.82198  SlogP: 4.22968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297307  Sterimol/B1: 2.20032  Sterimol/B2: 3.31521  Sterimol/B3: 3.55966
  Sterimol/B4: 8.84381  Sterimol/L: 21.1991 
 
 Surface and Volume Properties
  Accessible surface: 712.158  Positive charged surface: 446.801  Negative charged surface: 265.357  Volume: 395.75
  Hydrophobic surface: 553.679  Hydrophilic surface: 158.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00031129
ANALYTICONDISCOVERY-ZINC04222644