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PUBCHEM-ZINC04623535

 MMsINC code: MMs03142776
Type: Ionized
Formula: C14H16N3O6+
SMILES:   OC1=C(C)C(=O)c2n3c(C(O)C([NH3+])C3)c(c2C1=O)COC(=O)N
InChI:   InChI=1/C14H15N3O6/c1-4-10(18)9-7(13(21)11(4)19)5(3-23-14(16)22)8-12(20)6(15)2-17(8)9/h6,12,19-20H,2-3,15H2,1H3,(H2,16,22)/p+1/t6-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=23.1996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.297 g/mol  logS: -0.89923  SlogP: -0.4198  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0520665  Sterimol/B1: 2.99891  Sterimol/B2: 3.22933  Sterimol/B3: 5.34331
  Sterimol/B4: 5.53833  Sterimol/L: 14.4478 
 
 Surface and Volume Properties
  Accessible surface: 503.246  Positive charged surface: 348.529  Negative charged surface: 154.717  Volume: 269.875
  Hydrophobic surface: 202.089  Hydrophilic surface: 301.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs03142774
PUBCHEM-ZINC04623535