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ASINEX-ZINC02291007

 MMsINC code: MMs00267805
Type: Neutral
Formula: C17H21NO6
SMILES:   O1CCCC1C(CC(=O)NCCc1cc2OCOc2cc1)C(O)=O
InChI:   InChI=1/C17H21NO6/c19-16(9-12(17(20)21)13-2-1-7-22-13)18-6-5-11-3-4-14-15(8-11)24-10-23-14/h3-4,8,12-13H,1-2,5-7,9-10H2,(H,18,19)(H,20,21)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.356 g/mol  logS: -1.87684  SlogP: 1.34387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331809  Sterimol/B1: 2.42443  Sterimol/B2: 2.78986  Sterimol/B3: 4.08789
  Sterimol/B4: 6.54756  Sterimol/L: 19.4838 
 
 Surface and Volume Properties
  Accessible surface: 596.339  Positive charged surface: 434.515  Negative charged surface: 161.825  Volume: 308
  Hydrophobic surface: 422.237  Hydrophilic surface: 174.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00267806
ASINEX-ZINC02291007