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SIAL-ZINC04534256

 MMsINC code: MMs03919154
Type: Neutral
Formula: C21H23NO7
SMILES:   O1C(C(O)C(NC(OCc2ccccc2)=O)C=O)C(O)COC1c1ccccc1
InChI:   InChI=1/C21H23NO7/c23-11-16(22-21(26)28-12-14-7-3-1-4-8-14)18(25)19-17(24)13-27-20(29-19)15-9-5-2-6-10-15/h1-11,16-20,24-25H,12-13H2,(H,22,26)/t16-,17-,18+,19+,20+/m1/s1

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Potential Energy
Epot(MMFF94)=96.9055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.415 g/mol  logS: -3.31805  SlogP: 1.6782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0906966  Sterimol/B1: 2.95172  Sterimol/B2: 4.00432  Sterimol/B3: 6.04789
  Sterimol/B4: 6.14438  Sterimol/L: 15.0222 
 
 Surface and Volume Properties
  Accessible surface: 602.5  Positive charged surface: 397.51  Negative charged surface: 204.99  Volume: 369.375
  Hydrophobic surface: 448.746  Hydrophilic surface: 153.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.