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ENAMINE-ZINC03411817

 MMsINC code: MMs01426276
Type: Neutral
Formula: C16H15NO9
SMILES:   o1c(ccc1COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])C(OC)=O
InChI:   InChI=1/C16H15NO9/c1-22-13-6-10(11(17(20)21)7-14(13)23-2)15(18)25-8-9-4-5-12(26-9)16(19)24-3/h4-7H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.294 g/mol  logS: -4.71172  SlogP: 2.615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636169  Sterimol/B1: 2.54677  Sterimol/B2: 3.30179  Sterimol/B3: 5.07517
  Sterimol/B4: 8.53535  Sterimol/L: 18.2171 
 
 Surface and Volume Properties
  Accessible surface: 626.033  Positive charged surface: 411.542  Negative charged surface: 214.491  Volume: 310
  Hydrophobic surface: 442.869  Hydrophilic surface: 183.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.