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ENAMINE-ZINC04514128

 MMsINC code: MMs01544558
Type: Neutral
Formula: C23H21FN2O4
SMILES:   Fc1ccc(cc1)C1(NC(=O)N(CC2=CC(Oc3c2ccc(C)c3C)=O)C1=O)CC
InChI:   InChI=1/C23H21FN2O4/c1-4-23(16-6-8-17(24)9-7-16)21(28)26(22(29)25-23)12-15-11-19(27)30-20-14(3)13(2)5-10-18(15)20/h5-11H,4,12H2,1-3H3,(H,25,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.429 g/mol  logS: -6.45079  SlogP: 3.91374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121669  Sterimol/B1: 2.38647  Sterimol/B2: 5.14551  Sterimol/B3: 5.69997
  Sterimol/B4: 6.37919  Sterimol/L: 16.589 
 
 Surface and Volume Properties
  Accessible surface: 615.486  Positive charged surface: 340.116  Negative charged surface: 275.37  Volume: 369.75
  Hydrophobic surface: 471.861  Hydrophilic surface: 143.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.