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IBS-ZINC02209445

 MMsINC code: MMs01803586
Type: Neutral
Formula: C25H18FNO4
SMILES:   Fc1cc(ccc1)C1N(CC(O)c2ccccc2)C(=O)C=2Oc3c(cccc3)C(=O)C1=2
InChI:   InChI=1/C25H18FNO4/c26-17-10-6-9-16(13-17)22-21-23(29)18-11-4-5-12-20(18)31-24(21)25(30)27(22)14-19(28)15-7-2-1-3-8-15/h1-13,19,22,28H,14H2/t19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.42 g/mol  logS: -6.63384  SlogP: 4.163  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0771489  Sterimol/B1: 3.70999  Sterimol/B2: 3.75552  Sterimol/B3: 4.53684
  Sterimol/B4: 7.87932  Sterimol/L: 18.4776 
 
 Surface and Volume Properties
  Accessible surface: 651.813  Positive charged surface: 334.311  Negative charged surface: 317.502  Volume: 377.125
  Hydrophobic surface: 558.168  Hydrophilic surface: 93.645
 
 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.