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ENAMINE-ZINC06936805

 MMsINC code: MMs01713621
Type: Neutral
Formula: C22H31NO6
SMILES:   O(C)c1cc(ccc1OC)CN(CC(O)COCc1cc(OC)c(OC)cc1)C
InChI:   InChI=1/C22H31NO6/c1-23(12-16-6-8-19(25-2)21(10-16)27-4)13-18(24)15-29-14-17-7-9-20(26-3)22(11-17)28-5/h6-11,18,24H,12-15H2,1-5H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.491 g/mol  logS: -3.16585  SlogP: 3.2633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652474  Sterimol/B1: 3.67826  Sterimol/B2: 4.02285  Sterimol/B3: 4.43611
  Sterimol/B4: 7.10732  Sterimol/L: 21.4725 
 
 Surface and Volume Properties
  Accessible surface: 754.487  Positive charged surface: 621.2  Negative charged surface: 133.287  Volume: 406.25
  Hydrophobic surface: 659.372  Hydrophilic surface: 95.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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


MMs01713622
ENAMINE-ZINC06936805