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ASINEX-ZINC00813465

 MMsINC code: MMs00176629
Type: Tautomer
Formula: C17H21NO7
SMILES:   O(C)c1cc(ccc1O)C1N(CC(OC)OC)C(=O)C(=O)C1C(=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/h5-7,13-15,20H,8H2,1-4H3/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.355 g/mol  logS: -1.85484  SlogP: 0.7728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219884  Sterimol/B1: 2.52408  Sterimol/B2: 4.12395  Sterimol/B3: 6.57709
  Sterimol/B4: 6.91101  Sterimol/L: 13.8924 
 
 Surface and Volume Properties
  Accessible surface: 567.426  Positive charged surface: 421.451  Negative charged surface: 145.975  Volume: 319.5
  Hydrophobic surface: 410.922  Hydrophilic surface: 156.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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