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NCID-ZINC05575397

 MMsINC code: MMs02477436
Type: Neutral
Formula: C19H23NO6
SMILES:   O1C(C(O)C(O)C1CO)c1cn(C)c(-c2ccccc2)c1C(OCC)=O
InChI:   InChI=1/C19H23NO6/c1-3-25-19(24)14-12(18-17(23)16(22)13(10-21)26-18)9-20(2)15(14)11-7-5-4-6-8-11/h4-9,13,16-18,21-23H,3,10H2,1-2H3/t13-,16+,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.394 g/mol  logS: -2.48365  SlogP: 1.4775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104469  Sterimol/B1: 2.44356  Sterimol/B2: 2.87235  Sterimol/B3: 5.14028
  Sterimol/B4: 10.092  Sterimol/L: 15.8624 
 
 Surface and Volume Properties
  Accessible surface: 619.278  Positive charged surface: 424.335  Negative charged surface: 194.943  Volume: 338
  Hydrophobic surface: 416.111  Hydrophilic surface: 203.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.