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PUBCHEM-ZINC06580001

 MMsINC code: MMs03806823
Type: Neutral
Formula: C20H23NO7
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(ccc1)C(=O)NCc1ccccc1
InChI:   InChI=1/C20H23NO7/c22-11-15-16(23)17(24)18(25)20(28-15)27-14-8-4-7-13(9-14)19(26)21-10-12-5-2-1-3-6-12/h1-9,15-18,20,22-25H,10-11H2,(H,21,26)/t15-,16+,17+,18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.404 g/mol  logS: -2.71134  SlogP: 0.0617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581149  Sterimol/B1: 3.95058  Sterimol/B2: 4.27204  Sterimol/B3: 4.90109
  Sterimol/B4: 5.33084  Sterimol/L: 19.244 
 
 Surface and Volume Properties
  Accessible surface: 662.923  Positive charged surface: 434.837  Negative charged surface: 228.087  Volume: 355.25
  Hydrophobic surface: 441.027  Hydrophilic surface: 221.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.