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PUBCHEM-ZINC02510043

 MMsINC code: MMs02890927
Type: Neutral
Formula: C17H21NO5
SMILES:   O1C2C3[N+]([O-])(C(CC(OC(=O)C(CO)c4ccccc4)C3)C12)C
InChI:   InChI=1/C17H21NO5/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.357 g/mol  logS: -2.72398  SlogP: 0.9307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130668  Sterimol/B1: 2.60764  Sterimol/B2: 3.32207  Sterimol/B3: 4.17676
  Sterimol/B4: 6.13686  Sterimol/L: 15.0243 
 
 Surface and Volume Properties
  Accessible surface: 516.234  Positive charged surface: 330.179  Negative charged surface: 186.055  Volume: 295.25
  Hydrophobic surface: 413.825  Hydrophilic surface: 102.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.