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CHEMBRIDGE-ZINC04754626

 MMsINC code: MMs00784303
Type: Ionized
Formula: C21H22NO6+
SMILES:   O1C(c2c(cc(OC)c(OC)c2)C1=O)C1[NH+](CCc2c1cc1OCOc1c2)C
InChI:   InChI=1/C21H21NO6/c1-22-5-4-11-6-17-18(27-10-26-17)7-12(11)19(22)20-13-8-15(24-2)16(25-3)9-14(13)21(23)28-20/h6-9,19-20H,4-5,10H2,1-3H3/p+1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.408 g/mol  logS: -3.77014  SlogP: 1.64707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196484  Sterimol/B1: 2.08597  Sterimol/B2: 4.04468  Sterimol/B3: 4.46849
  Sterimol/B4: 9.84073  Sterimol/L: 15.9122 
 
 Surface and Volume Properties
  Accessible surface: 592.669  Positive charged surface: 456.657  Negative charged surface: 136.013  Volume: 355.125
  Hydrophobic surface: 437.899  Hydrophilic surface: 154.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs00784302
CHEMBRIDGE-ZINC04754626