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CHEMDIV-ZINC06940721

 MMsINC code: MMs01066054
Type: Neutral
Formula: C25H26FNO4
SMILES:   Fc1cc(ccc1)CNC(=O)c1oc2c(c3c(OC4(CC3O)CCCCC4)cc2)c1C
InChI:   InChI=1/C25H26FNO4/c1-15-21-19(30-23(15)24(29)27-14-16-6-5-7-17(26)12-16)8-9-20-22(21)18(28)13-25(31-20)10-3-2-4-11-25/h5-9,12,18,28H,2-4,10-11,13-14H2,1H3,(H,27,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.484 g/mol  logS: -6.99576  SlogP: 5.69102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471279  Sterimol/B1: 2.12565  Sterimol/B2: 3.73226  Sterimol/B3: 4.011
  Sterimol/B4: 7.16913  Sterimol/L: 20.0767 
 
 Surface and Volume Properties
  Accessible surface: 678.127  Positive charged surface: 443.803  Negative charged surface: 228.952  Volume: 397
  Hydrophobic surface: 595.412  Hydrophilic surface: 82.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.