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PUBCHEM-ZINC03640741

 MMsINC code: MMs03031189
Type: Neutral
Formula: C16H18N2O6
SMILES:   O(C)C1=C(C)C(=O)c2n3c(C(O)C(NC(=O)C)C3)c(c2C1=O)CO
InChI:   InChI=1/C16H18N2O6/c1-6-13(21)12-10(15(23)16(6)24-3)8(5-19)11-14(22)9(4-18(11)12)17-7(2)20/h9,14,19,22H,4-5H2,1-3H3,(H,17,20)/t9-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=78.9588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.328 g/mol  logS: -1.2666  SlogP: 0.4598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0411207  Sterimol/B1: 2.09276  Sterimol/B2: 2.55293  Sterimol/B3: 3.61691
  Sterimol/B4: 8.94076  Sterimol/L: 16.695 
 
 Surface and Volume Properties
  Accessible surface: 557.495  Positive charged surface: 381.687  Negative charged surface: 175.808  Volume: 296.5
  Hydrophobic surface: 338.301  Hydrophilic surface: 219.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.