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PUBCHEM-ZINC04773506

 MMsINC code: MMs03169016
Type: Neutral
Formula: C17H17NO4
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C17H17NO4/c19-9-14-15(20)16(21)17(22-14)18-12-7-3-1-5-10(12)11-6-2-4-8-13(11)18/h1-8,14-17,19-21H,9H2/t14-,15+,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.326 g/mol  logS: -2.98006  SlogP: 1.5015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709348  Sterimol/B1: 2.97751  Sterimol/B2: 3.90602  Sterimol/B3: 4.20596
  Sterimol/B4: 7.4979  Sterimol/L: 13.1005 
 
 Surface and Volume Properties
  Accessible surface: 489.914  Positive charged surface: 299.571  Negative charged surface: 178.85  Volume: 276.25
  Hydrophobic surface: 358.54  Hydrophilic surface: 131.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03169017
PUBCHEM-ZINC04773506