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PUBCHEM-ZINC00041522

 MMsINC code: MMs02628931
Type: Neutral
Formula: C14H17NO5
SMILES:   O1C(CO)C(O)C2OC(=NC2C1OC)c1ccccc1
InChI:   InChI=1/C14H17NO5/c1-18-14-10-12(11(17)9(7-16)19-14)20-13(15-10)8-5-3-2-4-6-8/h2-6,9-12,14,16-17H,7H2,1H3/t9-,10-,11+,12+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.292 g/mol  logS: -1.91999  SlogP: -0.0749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106197  Sterimol/B1: 2.49077  Sterimol/B2: 3.29328  Sterimol/B3: 4.2291
  Sterimol/B4: 7.43963  Sterimol/L: 14.4413 
 
 Surface and Volume Properties
  Accessible surface: 502.976  Positive charged surface: 358.523  Negative charged surface: 144.453  Volume: 254.625
  Hydrophobic surface: 385.133  Hydrophilic surface: 117.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.