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NCID-ZINC05187608

 MMsINC code: MMs02446959
Type: Neutral
Formula: C20H22N2O14
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Oc1ccc([N+](=O)
[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C20H22N2O14/c1-9(23)31-8-16-17(32-10(2)24)18(33-11(3)25)19(34-12(4)26)20(36-16)35-15-6-5-13(21(27)28)7-14(15)22(29)30/h5-7,16-20H,8H2,1-4H3/t16-,17+,18-,19-,20+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.396 g/mol  logS: -4.85005  SlogP: 0.9649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296092  Sterimol/B1: 5.01691  Sterimol/B2: 5.22286  Sterimol/B3: 5.37742
  Sterimol/B4: 8.89812  Sterimol/L: 14.2017 
 
 Surface and Volume Properties
  Accessible surface: 714.774  Positive charged surface: 379.56  Negative charged surface: 335.214  Volume: 415.75
  Hydrophobic surface: 456.126  Hydrophilic surface: 258.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.