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ASINEX-ZINC00799511

 MMsINC code: MMs00169441
Type: Neutral
Formula: C19H23NO8
SMILES:   OC1(CC(=O)C(C(OCC)=O)C(C1C(OCC)=O)c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C19H23NO8/c1-4-27-17(22)15-13(21)10-19(3,24)16(18(23)28-5-2)14(15)11-6-8-12(9-7-11)20(25)26/h6-9,14-16,24H,4-5,10H2,1-3H3/t14-,15-,16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.392 g/mol  logS: -3.5552  SlogP: 1.7608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220993  Sterimol/B1: 2.55904  Sterimol/B2: 4.39688  Sterimol/B3: 6.0457
  Sterimol/B4: 7.57448  Sterimol/L: 13.6701 
 
 Surface and Volume Properties
  Accessible surface: 600.165  Positive charged surface: 353.891  Negative charged surface: 246.274  Volume: 347.875
  Hydrophobic surface: 352.525  Hydrophilic surface: 247.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.