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ASINEX-ZINC00778944

 MMsINC code: MMs00158718
Type: Tautomer
Formula: C23H25NO5
SMILES:   O(CC)c1ccc(cc1)C1N(CC(O)C)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C23H25NO5/c1-4-29-18-11-9-16(10-12-18)20-19(21(26)17-7-5-14(2)6-8-17)22(27)23(28)24(20)13-15(3)25/h5-12,15,19-20,25H,4,13H2,1-3H3/t15-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -4.73712  SlogP: 2.82152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159424  Sterimol/B1: 2.08801  Sterimol/B2: 4.10271  Sterimol/B3: 4.3514
  Sterimol/B4: 11.2267  Sterimol/L: 15.6346 
 
 Surface and Volume Properties
  Accessible surface: 630.809  Positive charged surface: 415.915  Negative charged surface: 214.893  Volume: 377.25
  Hydrophobic surface: 466.897  Hydrophilic surface: 163.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00158715
ASINEX-ZINC00778944