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NCID-ZINC03954360

 MMsINC code: MMs02382275
Type: Ionized
Formula: C16H18N3O5+
SMILES:   O(C)C1=C(C)C(=O)c2n3c(C4[NH+](C4C3)C)c(c2C1=O)COC(=O)N
InChI:   InChI=1/C16H17N3O5/c1-6-13(20)12-9(14(21)15(6)23-3)7(5-24-16(17)22)10-11-8(18(11)2)4-19(10)12/h8,11H,4-5H2,1-3H3,(H2,17,22)/p+1/t8-,11-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=54.4274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.336 g/mol  logS: -1.86947  SlogP: -0.0373  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153558  Sterimol/B1: 2.64038  Sterimol/B2: 3.28231  Sterimol/B3: 4.88815
  Sterimol/B4: 8.87879  Sterimol/L: 12.804 
 
 Surface and Volume Properties
  Accessible surface: 559.822  Positive charged surface: 430.458  Negative charged surface: 129.364  Volume: 298
  Hydrophobic surface: 306.504  Hydrophilic surface: 253.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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MMs02382274
NCID-ZINC03954360