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CHEMBLOCK-ZINC03897992

 MMsINC code: MMs00540844
Type: Neutral
Formula: C13H19NO6
SMILES:   O1C(C(O)CO)C(O)C(O)C1Nc1ccc(OC)cc1
InChI:   InChI=1/C13H19NO6/c1-19-8-4-2-7(3-5-8)14-13-11(18)10(17)12(20-13)9(16)6-15/h2-5,9-18H,6H2,1H3/t9-,10+,11+,12+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.296 g/mol  logS: -0.59377  SlogP: -1.093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794883  Sterimol/B1: 3.29732  Sterimol/B2: 3.73691  Sterimol/B3: 4.56418
  Sterimol/B4: 5.54287  Sterimol/L: 15.3135 
 
 Surface and Volume Properties
  Accessible surface: 522.691  Positive charged surface: 386.896  Negative charged surface: 135.795  Volume: 260.625
  Hydrophobic surface: 325.233  Hydrophilic surface: 197.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.