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PUBCHEM-ZINC04773510

 MMsINC code: MMs03169022
Type: Neutral
Formula: C19H19NO6
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1c2c(cc(cc2)C=O)c2c1cccc2
InChI:   InChI=1/C19H19NO6/c21-8-10-5-6-14-12(7-10)11-3-1-2-4-13(11)20(14)19-18(25)17(24)16(23)15(9-22)26-19/h1-8,15-19,22-25H,9H2/t15-,16+,17+,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.362 g/mol  logS: -2.78363  SlogP: 0.6749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140753  Sterimol/B1: 2.47192  Sterimol/B2: 2.93908  Sterimol/B3: 4.72587
  Sterimol/B4: 10.1067  Sterimol/L: 13.6107 
 
 Surface and Volume Properties
  Accessible surface: 537.037  Positive charged surface: 343.864  Negative charged surface: 183.452  Volume: 313.75
  Hydrophobic surface: 322.895  Hydrophilic surface: 214.142
 
 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


MMs03169023
PUBCHEM-ZINC04773510