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FDA-ZINC03798537

 MMsINC code: MMs01725895
Type: Neutral
Formula: C27H36N2O4
SMILES:   O(CC)c1cc(ccc1C(O)=O)CC(=O)NC(CC(C)C)c1ccccc1N1CCCCC1
InChI:   InChI=1/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.595 g/mol  logS: -5.94835  SlogP: 5.31537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216819  Sterimol/B1: 3.1153  Sterimol/B2: 4.38544  Sterimol/B3: 6.25335
  Sterimol/B4: 8.92982  Sterimol/L: 16.6643 
 
 Surface and Volume Properties
  Accessible surface: 773.846  Positive charged surface: 544.795  Negative charged surface: 229.052  Volume: 464.25
  Hydrophobic surface: 593.08  Hydrophilic surface: 180.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01725896
FDA-ZINC03798537