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NCID-ZINC05665287

 MMsINC code: MMs02485732
Type: Neutral
Formula: C12H15NO7
SMILES:   O1C(COC(=O)C)C(O)C(O)C1N1C=CC(O)=CC1=O
InChI:   InChI=1/C12H15NO7/c1-6(14)19-5-8-10(17)11(18)12(20-8)13-3-2-7(15)4-9(13)16/h2-4,8,10-12,15,17-18H,5H2,1H3/t8-,10-,11+,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.252 g/mol  logS: -0.44109  SlogP: -1.206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121489  Sterimol/B1: 2.31721  Sterimol/B2: 3.50372  Sterimol/B3: 3.9654
  Sterimol/B4: 7.817  Sterimol/L: 14.4872 
 
 Surface and Volume Properties
  Accessible surface: 499.016  Positive charged surface: 319.909  Negative charged surface: 179.108  Volume: 241.875
  Hydrophobic surface: 293.714  Hydrophilic surface: 205.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.