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NCID-ZINC05181732

 MMsINC code: MMs02446623
Type: Neutral
Formula: C20H23NO7
SMILES:   O(C(=O)c1ccccc1)C(C(NC(=O)c1ccccc1)C(O)CO)C(O)CO
InChI:   InChI=1/C20H23NO7/c22-11-15(24)17(21-19(26)13-7-3-1-4-8-13)18(16(25)12-23)28-20(27)14-9-5-2-6-10-14/h1-10,15-18,22-25H,11-12H2,(H,21,26)/t15-,16-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.404 g/mol  logS: -2.89692  SlogP: -0.283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248329  Sterimol/B1: 2.43107  Sterimol/B2: 5.05828  Sterimol/B3: 6.12007
  Sterimol/B4: 7.65492  Sterimol/L: 16.721 
 
 Surface and Volume Properties
  Accessible surface: 645.816  Positive charged surface: 377.482  Negative charged surface: 268.333  Volume: 356.75
  Hydrophobic surface: 452.402  Hydrophilic surface: 193.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.