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PUBCHEM-ZINC03635598

 MMsINC code: MMs03029610
Type: Ionized
Formula: C16H20N3O6+
SMILES:   O(C)C1=C(C)C(=O)c2n3c(C(O)C([NH2+]C)C3)c(c2C1=O)COC(=O)N
InChI:   InChI=1/C16H19N3O6/c1-6-12(20)11-9(14(22)15(6)24-3)7(5-25-16(17)23)10-13(21)8(18-2)4-19(10)11/h8,13,18,21H,4-5H2,1-3H3,(H2,17,23)/p+1/t8-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=37.9677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.351 g/mol  logS: -1.38714  SlogP: -0.3801  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0606841  Sterimol/B1: 3.38434  Sterimol/B2: 3.54774  Sterimol/B3: 3.67337
  Sterimol/B4: 8.8288  Sterimol/L: 13.7251 
 
 Surface and Volume Properties
  Accessible surface: 564.966  Positive charged surface: 425.233  Negative charged surface: 139.733  Volume: 313.375
  Hydrophobic surface: 316.565  Hydrophilic surface: 248.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03029609
PUBCHEM-ZINC03635598