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NCID-ZINC05542770

 MMsINC code: MMs02472771
Type: Neutral
Formula: C20H20N2O10
SMILES:   O1C(OCC1C(O)C(O)C1OC(OC1)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=
O)[O-]
InChI:   InChI=1/C20H20N2O10/c23-17(15-9-29-19(31-15)11-5-1-3-7-13(11)21(25)26)18(24)16-10-30-20(32-16)12-6-2-4-8-14(12)22(27)28/h1-8,15-20,23-24H,9-10H2/t15-,16+,17+,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.384 g/mol  logS: -4.93142  SlogP: 1.944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816753  Sterimol/B1: 2.41522  Sterimol/B2: 3.64254  Sterimol/B3: 5.52331
  Sterimol/B4: 6.28422  Sterimol/L: 19.4362 
 
 Surface and Volume Properties
  Accessible surface: 668.489  Positive charged surface: 351.806  Negative charged surface: 316.683  Volume: 370.5
  Hydrophobic surface: 452.715  Hydrophilic surface: 215.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.