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PUBCHEM-ZINC04534291

 MMsINC code: MMs03130974
Type: Neutral
Formula: C21H25NO7
SMILES:   O1C(CO)C(O)C(O)C(NC(OCc2ccccc2)=O)C1OCc1ccccc1
InChI:   InChI=1/C21H25NO7/c23-11-16-18(24)19(25)17(20(29-16)27-12-14-7-3-1-4-8-14)22-21(26)28-13-15-9-5-2-6-10-15/h1-10,16-20,23-25H,11-13H2,(H,22,26)/t16-,17-,18+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.431 g/mol  logS: -3.08296  SlogP: 1.47  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678881  Sterimol/B1: 2.28983  Sterimol/B2: 2.78395  Sterimol/B3: 4.09379
  Sterimol/B4: 11.2351  Sterimol/L: 17.8606 
 
 Surface and Volume Properties
  Accessible surface: 682.136  Positive charged surface: 443.117  Negative charged surface: 239.019  Volume: 377.375
  Hydrophobic surface: 492.467  Hydrophilic surface: 189.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.