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NIH-ZINC04040405

 MMsINC code: MMs02528614
Type: Ionized
Formula: C26H32N3O7+
SMILES:   O1CC[NH+](CC1)CCN1C(C(C(=O)c2c(C)c([nH]c2C)C(OC)=O)=C(O)C1=O
)c1ccccc1OC
InChI:   InChI=1/C26H31N3O7/c1-15-19(16(2)27-21(15)26(33)35-4)23(30)20-22(17-7-5-6-8-18(17)34-3)29(25(32)24(20)31)10-9-28-11-13-36-14-12-28/h5-8,22,27,31H,9-14H2,1-4H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.556 g/mol  logS: -3.52969  SlogP: 1.01564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107029  Sterimol/B1: 2.86823  Sterimol/B2: 3.0414  Sterimol/B3: 6.91
  Sterimol/B4: 8.62524  Sterimol/L: 20.6762 
 
 Surface and Volume Properties
  Accessible surface: 777.247  Positive charged surface: 593.13  Negative charged surface: 184.117  Volume: 472.25
  Hydrophobic surface: 597.135  Hydrophilic surface: 180.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02528610
NIH-ZINC04040405