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PUBCHEM-ZINC02187188

 MMsINC code: MMs02883239
Type: Ionized
Formula: C22H26NO7+
SMILES:   O1C(c2c(c(OC)c(OC)cc2)C1O)C1[NH+](CCc2c1c(OC)c1OCOc1c2)C
InChI:   InChI=1/C22H25NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18,22,24H,7-8,10H2,1-4H3/p+1/t17-,18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.45 g/mol  logS: -3.23318  SlogP: 1.60187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152784  Sterimol/B1: 2.40608  Sterimol/B2: 3.0488  Sterimol/B3: 7.0244
  Sterimol/B4: 7.76293  Sterimol/L: 16.4739 
 
 Surface and Volume Properties
  Accessible surface: 649.152  Positive charged surface: 552.409  Negative charged surface: 96.7433  Volume: 385.625
  Hydrophobic surface: 523.513  Hydrophilic surface: 125.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs02883238
PUBCHEM-ZINC02187188