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ENAMINE-ZINC04979833

 MMsINC code: MMs01571677
Type: Neutral
Formula: C25H26FNO4
SMILES:   Fc1ccc(cc1)C1=COc2c(ccc(OCC(=O)NC3CCCC(C)C3C)c2)C1=O
InChI:   InChI=1/C25H26FNO4/c1-15-4-3-5-22(16(15)2)27-24(28)14-30-19-10-11-20-23(12-19)31-13-21(25(20)29)17-6-8-18(26)9-7-17/h6-13,15-16,22H,3-5,14H2,1-2H3,(H,27,28)/t15-,16-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.484 g/mol  logS: -6.96534  SlogP: 4.7616  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0172198  Sterimol/B1: 2.31013  Sterimol/B2: 2.57946  Sterimol/B3: 4.14733
  Sterimol/B4: 5.31406  Sterimol/L: 23.9853 
 
 Surface and Volume Properties
  Accessible surface: 716.207  Positive charged surface: 424.697  Negative charged surface: 291.51  Volume: 401.875
  Hydrophobic surface: 602.384  Hydrophilic surface: 113.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.