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CHEMBLOCK-ZINC01105316

 MMsINC code: MMs00516608
Type: Neutral
Formula: C19H21NO6
SMILES:   o1c(cc(C(=O)NC(C(C)C)C(O)=O)c1C)-c1cc2OCCOc2cc1
InChI:   InChI=1/C19H21NO6/c1-10(2)17(19(22)23)20-18(21)13-9-15(26-11(13)3)12-4-5-14-16(8-12)25-7-6-24-14/h4-5,8-10,17H,6-7H2,1-3H3,(H,20,21)(H,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.378 g/mol  logS: -4.81442  SlogP: 2.86522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289227  Sterimol/B1: 2.1342  Sterimol/B2: 3.10799  Sterimol/B3: 4.06458
  Sterimol/B4: 8.77763  Sterimol/L: 18.081 
 
 Surface and Volume Properties
  Accessible surface: 617.376  Positive charged surface: 404.299  Negative charged surface: 213.076  Volume: 333.25
  Hydrophobic surface: 459.741  Hydrophilic surface: 157.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00516609
CHEMBLOCK-ZINC01105316