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IBS-ZINC02110348

 MMsINC code: MMs01787365
Type: Neutral
Formula: C19H23NO6
SMILES:   O1CCC(C(=O)CC2N(CCc3c2c(OC)c2OCOc2c3)C)(C)C1=O
InChI:   InChI=1/C19H23NO6/c1-19(5-7-24-18(19)22)14(21)9-12-15-11(4-6-20(12)2)8-13-16(17(15)23-3)26-10-25-13/h8,12H,4-7,9-10H2,1-3H3/t12-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.394 g/mol  logS: -2.37598  SlogP: 1.96077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.378837  Sterimol/B1: 4.10148  Sterimol/B2: 5.25818  Sterimol/B3: 5.27686
  Sterimol/B4: 7.19856  Sterimol/L: 11.4918 
 
 Surface and Volume Properties
  Accessible surface: 547.907  Positive charged surface: 431.903  Negative charged surface: 116.004  Volume: 329.875
  Hydrophobic surface: 434.724  Hydrophilic surface: 113.183
 
 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


MMs01787366
IBS-ZINC02110348