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PUBCHEM-ZINC05558264

 MMsINC code: MMs03306555
Type: Neutral
Formula: C14H17NO5
SMILES:   O1C/2C(OC(OC)C\C\2=N/O)COC1c1ccccc1
InChI:   InChI=1/C14H17NO5/c1-17-12-7-10(15-16)13-11(19-12)8-18-14(20-13)9-5-3-2-4-6-9/h2-6,11-14,16H,7-8H2,1H3/b15-10-/t11-,12-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.292 g/mol  logS: -2.01663  SlogP: 1.7877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111183  Sterimol/B1: 2.33788  Sterimol/B2: 3.26486  Sterimol/B3: 4.19472
  Sterimol/B4: 5.99846  Sterimol/L: 13.9512 
 
 Surface and Volume Properties
  Accessible surface: 469.336  Positive charged surface: 330.584  Negative charged surface: 138.752  Volume: 250.875
  Hydrophobic surface: 377.491  Hydrophilic surface: 91.845
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.