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PUBCHEM-ZINC03874560

 MMsINC code: MMs03082447
Type: Neutral
Formula: C12H15NO7
SMILES:   O1C(C)C(O)C(O)C(O)C1Oc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11+,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.252 g/mol  logS: -2.11729  SlogP: -0.1989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112561  Sterimol/B1: 2.19312  Sterimol/B2: 2.50573  Sterimol/B3: 4.29412
  Sterimol/B4: 7.06358  Sterimol/L: 12.393 
 
 Surface and Volume Properties
  Accessible surface: 468.242  Positive charged surface: 275.768  Negative charged surface: 192.474  Volume: 241
  Hydrophobic surface: 264.834  Hydrophilic surface: 203.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.