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ENAMINE-ZINC03333121

 MMsINC code: MMs01378012
Type: Neutral
Formula: C25H28FNO5
SMILES:   Fc1cc(OC)ccc1C12CC3(CC(C1)CC(C2)C3)C(OCC(=O)NCc1occc1)=O
InChI:   InChI=1/C25H28FNO5/c1-30-18-4-5-20(21(26)8-18)24-9-16-7-17(10-24)12-25(11-16,15-24)23(29)32-14-22(28)27-13-19-3-2-6-31-19/h2-6,8,16-17H,7,9-15H2,1H3,(H,27,28)/t16-,17+,24+,25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.499 g/mol  logS: -6.62269  SlogP: 4.3913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047603  Sterimol/B1: 2.18145  Sterimol/B2: 3.85941  Sterimol/B3: 3.89009
  Sterimol/B4: 8.90704  Sterimol/L: 22.0796 
 
 Surface and Volume Properties
  Accessible surface: 726.069  Positive charged surface: 481.004  Negative charged surface: 245.065  Volume: 408.5
  Hydrophobic surface: 620.077  Hydrophilic surface: 105.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.