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ASINEX-ZINC00813465

 MMsINC code: MMs00176631
Type: Tautomer
Formula: C17H21NO7
SMILES:   O(C)c1cc(ccc1O)C\1N(CC(OC)OC)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C17H21NO7/c1-9(19)14-15(10-5-6-11(20)12(7-10)23-2)18(17(22)16(14)21)8-13(24-3)25-4/h5-7,13,15,19-20H,8H2,1-4H3/b14-9+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.355 g/mol  logS: -1.9565  SlogP: 1.3996  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.266404  Sterimol/B1: 2.01757  Sterimol/B2: 2.30689  Sterimol/B3: 6.34547
  Sterimol/B4: 8.95877  Sterimol/L: 14.0045 
 
 Surface and Volume Properties
  Accessible surface: 579.425  Positive charged surface: 424.557  Negative charged surface: 154.868  Volume: 319.875
  Hydrophobic surface: 431.615  Hydrophilic surface: 147.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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:


MMs00176628
ASINEX-ZINC00813465