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NCID-ZINC04803693

 MMsINC code: MMs02408132
Type: Neutral
Formula: C18H23N2O9+
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1[n+]1cc(ccc1OC)C(=O)N
InChI:   InChI=1/C18H22N2O9/c1-9(21)26-8-13-15(27-10(2)22)16(28-11(3)23)18(29-13)20-7-12(17(19)24)5-6-14(20)25-4/h5-7,13,15-16,18H,8H2,1-4H3,(H-,19,24)/p+1/t13-,15+,16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.387 g/mol  logS: -2.02892  SlogP: -0.499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292784  Sterimol/B1: 1.99218  Sterimol/B2: 5.71847  Sterimol/B3: 5.89353
  Sterimol/B4: 10.1007  Sterimol/L: 13.0911 
 
 Surface and Volume Properties
  Accessible surface: 667.305  Positive charged surface: 432.296  Negative charged surface: 235.009  Volume: 359.75
  Hydrophobic surface: 433.465  Hydrophilic surface: 233.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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.