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SIAL-ZINC04565703

 MMsINC code: MMs03923101
Type: Neutral
Formula: C20H29N3O13
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC2CCC([N+](=O)[O-])CC2[N
+](=O)[O-])C1OC(=O)C
InChI:   InChI=1/C20H29N3O13/c1-9(24)32-8-16-18(33-10(2)25)19(34-11(3)26)17(20(36-16)35-12(4)27)21-14-6-5-13(22(28)29)7-15(14)23(30)31/h13-21H,5-8H2,1-4H3/t13-,14+,15-,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)=101.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.46 g/mol  logS: -3.46738  SlogP: -0.4978  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.204323  Sterimol/B1: 3.18186  Sterimol/B2: 3.51015  Sterimol/B3: 6.5081
  Sterimol/B4: 8.97306  Sterimol/L: 18.1181 
 
 Surface and Volume Properties
  Accessible surface: 738.967  Positive charged surface: 401.699  Negative charged surface: 337.268  Volume: 434.25
  Hydrophobic surface: 485.83  Hydrophilic surface: 253.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.