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SPECS-ZINC04350984

 MMsINC code: MMs03938387
Type: Neutral
Formula: C20H25NO5
SMILES:   O1CC(O)C(O)C(O)C1(O)CN(Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C20H25NO5/c22-17-13-26-20(25,19(24)18(17)23)14-21(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,17-19,22-25H,11-14H2/t17-,18-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.422 g/mol  logS: -2.56151  SlogP: 1.0231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175154  Sterimol/B1: 2.17349  Sterimol/B2: 3.44731  Sterimol/B3: 4.46456
  Sterimol/B4: 10.063  Sterimol/L: 13.8464 
 
 Surface and Volume Properties
  Accessible surface: 587.907  Positive charged surface: 396.959  Negative charged surface: 190.949  Volume: 348.25
  Hydrophobic surface: 445.686  Hydrophilic surface: 142.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03938388
SPECS-ZINC04350984