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NCID-ZINC01570644

 MMsINC code: MMs02230933
Type: Ionized
Formula: C20H25N2O5+
SMILES:   O1c2cc(ccc2OC1)CCC([NH2+]CC(O)c1cc(C(=O)N)c(O)cc1)C
InChI:   InChI=1/C20H24N2O5/c1-12(2-3-13-4-7-18-19(8-13)27-11-26-18)22-10-17(24)14-5-6-16(23)15(9-14)20(21)25/h4-9,12,17,22-24H,2-3,10-11H2,1H3,(H2,21,25)/p+1/t12-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.429 g/mol  logS: -3.10207  SlogP: 0.93337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385246  Sterimol/B1: 2.08416  Sterimol/B2: 3.23821  Sterimol/B3: 4.24687
  Sterimol/B4: 8.97244  Sterimol/L: 19.9988 
 
 Surface and Volume Properties
  Accessible surface: 665.877  Positive charged surface: 448.183  Negative charged surface: 217.694  Volume: 356.375
  Hydrophobic surface: 412.066  Hydrophilic surface: 253.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02230932
NCID-ZINC01570644