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ASINEX-ZINC00237309

 MMsINC code: MMs00096127
Type: Tautomer
Formula: C18H19NO6
SMILES:   O1CCCC1CN1C(\C(=C(/O)\C)\C(=O)C1=O)c1cc2OCOc2cc1
InChI:   InChI=1/C18H19NO6/c1-10(20)15-16(11-4-5-13-14(7-11)25-9-24-13)19(18(22)17(15)21)8-12-3-2-6-23-12/h4-5,7,12,16,20H,2-3,6,8-9H2,1H3/b15-10-/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.351 g/mol  logS: -2.75218  SlogP: 1.9742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169827  Sterimol/B1: 3.19821  Sterimol/B2: 4.45335  Sterimol/B3: 4.46599
  Sterimol/B4: 8.17813  Sterimol/L: 12.7796 
 
 Surface and Volume Properties
  Accessible surface: 538.34  Positive charged surface: 362.215  Negative charged surface: 176.125  Volume: 307.75
  Hydrophobic surface: 369.461  Hydrophilic surface: 168.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs00096125
ASINEX-ZINC00237309