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NIH-ZINC04040071

 MMsINC code: MMs02528576
Type: Ionized
Formula: C25H32N3O7+
SMILES:   O(C)c1c(cccc1OC)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1c(C)
c([nH]c1C)C(OC)=O
InChI:   InChI=1/C25H31N3O7/c1-13-17(14(2)26-19(13)25(32)35-7)21(29)18-20(15-9-8-10-16(33-5)23(15)34-6)28(12-11-27(3)4)24(31)22(18)30/h8-10,20,26,29H,11-12H2,1-7H3/p+1/b21-18+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.545 g/mol  logS: -3.28859  SlogP: 1.09704  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.08266  Sterimol/B1: 3.63381  Sterimol/B2: 3.751  Sterimol/B3: 5.18992
  Sterimol/B4: 7.2775  Sterimol/L: 19.0255 
 
 Surface and Volume Properties
  Accessible surface: 741.38  Positive charged surface: 563.394  Negative charged surface: 177.986  Volume: 465.25
  Hydrophobic surface: 549.292  Hydrophilic surface: 192.088
 
 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:


MMs02528570
NIH-ZINC04040071