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IBS-ZINC02756227

 MMsINC code: MMs01870126
Type: Ionized
Formula: C21H23N2O4+
SMILES:   O(C)c1cc(ccc1OC)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C21H22N2O4/c1-25-17-9-8-12(10-18(17)26-2)19-20-14(11-16(23-19)21(24)27-3)13-6-4-5-7-15(13)22-20/h4-10,16,19,22-23H,11H2,1-3H3/p+1/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.425 g/mol  logS: -4.00451  SlogP: 2.03107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167455  Sterimol/B1: 2.24699  Sterimol/B2: 6.75097  Sterimol/B3: 7.17346
  Sterimol/B4: 7.44517  Sterimol/L: 15.2544 
 
 Surface and Volume Properties
  Accessible surface: 650.309  Positive charged surface: 490.251  Negative charged surface: 155.112  Volume: 354.5
  Hydrophobic surface: 562.966  Hydrophilic surface: 87.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01870125
IBS-ZINC02756227