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PUBCHEM-ZINC03640740

 MMsINC code: MMs03031188
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7339 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: 0.0459254  Sterimol/B1: 2.08894  Sterimol/B2: 2.88946  Sterimol/B3: 3.5189
  Sterimol/B4: 8.90704  Sterimol/L: 16.6976 
 
 Surface and Volume Properties
  Accessible surface: 558.174  Positive charged surface: 389.06  Negative charged surface: 169.113  Volume: 299
  Hydrophobic surface: 339.064  Hydrophilic surface: 219.11
 
 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.