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IBS-ZINC04028307

 MMsINC code: MMs01875515
Type: Neutral
Formula: C18H21NO6
SMILES:   O1CCC(C(=O)CC2N(CCc3c2c(OC)c2OCOc2c3)C)C1=O
InChI:   InChI=1/C18H21NO6/c1-19-5-3-10-7-14-16(25-9-24-14)17(22-2)15(10)12(19)8-13(20)11-4-6-23-18(11)21/h7,11-12H,3-6,8-9H2,1-2H3/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.367 g/mol  logS: -2.17421  SlogP: 1.57067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.36581  Sterimol/B1: 2.20043  Sterimol/B2: 4.61673  Sterimol/B3: 4.89771
  Sterimol/B4: 8.62143  Sterimol/L: 12.9023 
 
 Surface and Volume Properties
  Accessible surface: 549.225  Positive charged surface: 426.855  Negative charged surface: 122.37  Volume: 313.75
  Hydrophobic surface: 426.481  Hydrophilic surface: 122.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01875516
IBS-ZINC04028307