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PUBCHEM-ZINC04098573

 MMsINC code: MMs03091086
Type: Neutral
Formula: C12H15NO7
SMILES:   O1C(COC(=O)c2cccnc2)C(O)C(O)C(O)C1O
InChI:   InChI=1/C12H15NO7/c14-8-7(20-12(18)10(16)9(8)15)5-19-11(17)6-2-1-3-13-4-6/h1-4,7-10,12,14-16,18H,5H2/t7-,8-,9+,10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.252 g/mol  logS: 0.12948  SlogP: -1.9617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372084  Sterimol/B1: 2.93764  Sterimol/B2: 3.04884  Sterimol/B3: 4.0186
  Sterimol/B4: 4.14436  Sterimol/L: 15.5021 
 
 Surface and Volume Properties
  Accessible surface: 493.14  Positive charged surface: 353.396  Negative charged surface: 139.743  Volume: 243.875
  Hydrophobic surface: 267.174  Hydrophilic surface: 225.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.