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PEPTECH-ZINC02385847

 MMsINC code: MMs02616298
Type: Neutral
Formula: C25H18F5NO4
SMILES:   Fc1c(CC(NC(OCC2c3c(-c4c2cccc4)cccc3)=O)CC(O)=O)c(F)c(F)c(F)c
1F
InChI:   InChI=1/C25H18F5NO4/c26-20-17(21(27)23(29)24(30)22(20)28)9-12(10-19(32)33)31-25(34)35-11-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-8,12,18H,9-11H2,(H,31,34)(H,32,33)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.412 g/mol  logS: -7.27467  SlogP: 5.30657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151518  Sterimol/B1: 3.86558  Sterimol/B2: 4.77961  Sterimol/B3: 5.80513
  Sterimol/B4: 7.384  Sterimol/L: 15.5349 
 
 Surface and Volume Properties
  Accessible surface: 663.98  Positive charged surface: 335.996  Negative charged surface: 318.692  Volume: 404.625
  Hydrophobic surface: 546.982  Hydrophilic surface: 116.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02616299
PEPTECH-ZINC02385847