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NIH-ZINC06530304

 MMsINC code: MMs02538850
Type: Tautomer
Formula: C20H25NO5
SMILES:   O(C)c1ccc(cc1)C1\C(=C(/OCC)\O)\C(=NC(C)=C1C(OCC)=O)C
InChI:   InChI=1/C20H25NO5/c1-6-25-19(22)16-12(3)21-13(4)17(20(23)26-7-2)18(16)14-8-10-15(24-5)11-9-14/h8-11,18,22H,6-7H2,1-5H3/b19-16+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.422 g/mol  logS: -3.84439  SlogP: 3.8965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236465  Sterimol/B1: 2.41859  Sterimol/B2: 5.58025  Sterimol/B3: 6.40666
  Sterimol/B4: 7.58833  Sterimol/L: 15.3637 
 
 Surface and Volume Properties
  Accessible surface: 620.108  Positive charged surface: 467.762  Negative charged surface: 152.345  Volume: 354.875
  Hydrophobic surface: 513.739  Hydrophilic surface: 106.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02538849
NIH-ZINC06530304