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PUBCHEM-ZINC06524448

 MMsINC code: MMs03782518
Type: Neutral
Formula: C13H15NO9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(cc([N+](=O)[O-])c1)C=O
InChI:   InChI=1/C13H15NO9/c15-4-6-1-7(14(20)21)3-8(2-6)22-13-12(19)11(18)10(17)9(5-16)23-13/h1-4,9-13,16-19H,5H2/t9-,10+,11+,12-,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.261 g/mol  logS: -1.59365  SlogP: -1.414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198793  Sterimol/B1: 3.97744  Sterimol/B2: 4.3804  Sterimol/B3: 4.45069
  Sterimol/B4: 5.2575  Sterimol/L: 13.4893 
 
 Surface and Volume Properties
  Accessible surface: 518.856  Positive charged surface: 319.275  Negative charged surface: 199.58  Volume: 267.375
  Hydrophobic surface: 201.612  Hydrophilic surface: 317.244
 
 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.