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NCID-ZINC04011870

 MMsINC code: MMs02382475
Type: Neutral
Formula: C15H18N2O9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.314 g/mol  logS: -1.72586  SlogP: -0.7967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296478  Sterimol/B1: 3.92292  Sterimol/B2: 4.74286  Sterimol/B3: 5.1095
  Sterimol/B4: 6.44681  Sterimol/L: 15.0038 
 
 Surface and Volume Properties
  Accessible surface: 586.385  Positive charged surface: 349.985  Negative charged surface: 236.4  Volume: 311.375
  Hydrophobic surface: 362.986  Hydrophilic surface: 223.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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.