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NCID-ZINC05573178

 MMsINC code: MMs02476658
Type: Ionized
Formula: C22H28NO5+
SMILES:   O(C)c1c2c(ccc1OC)C(C1[NH+](C2)CCc2cc(OC)c(OC)cc12)CO
InChI:   InChI=1/C22H27NO5/c1-25-18-6-5-14-16(22(18)28-4)11-23-8-7-13-9-19(26-2)20(27-3)10-15(13)21(23)17(14)12-24/h5-6,9-10,17,21,24H,7-8,11-12H2,1-4H3/p+1/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.468 g/mol  logS: -3.24112  SlogP: 1.85467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057208  Sterimol/B1: 2.87183  Sterimol/B2: 4.20537  Sterimol/B3: 4.28753
  Sterimol/B4: 6.21139  Sterimol/L: 18.6364 
 
 Surface and Volume Properties
  Accessible surface: 646.75  Positive charged surface: 558.668  Negative charged surface: 88.0823  Volume: 378.75
  Hydrophobic surface: 570.031  Hydrophilic surface: 76.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02476657
NCID-ZINC05573178