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NCID-ZINC05181731

 MMsINC code: MMs02446622
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)=141.325 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: 0.0560869  Sterimol/B1: 3.24887  Sterimol/B2: 3.54848  Sterimol/B3: 5.20922
  Sterimol/B4: 5.40663  Sterimol/L: 18.7363 
 
 Surface and Volume Properties
  Accessible surface: 619.045  Positive charged surface: 368.724  Negative charged surface: 250.321  Volume: 357.125
  Hydrophobic surface: 437.45  Hydrophilic surface: 181.595
 
 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.