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NCID-ZINC05807494

 MMsINC code: MMs02497915
Type: Neutral
Formula: C15H22O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1)CCC
InChI:   InChI=1/C15H22O6/c1-2-3-9-4-6-10(7-5-9)20-15-14(19)13(18)12(17)11(8-16)21-15/h4-7,11-19H,2-3,8H2,1H3/t11-,12+,13+,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.335 g/mol  logS: -2.30167  SlogP: -0.18223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801654  Sterimol/B1: 3.5517  Sterimol/B2: 4.10183  Sterimol/B3: 4.10986
  Sterimol/B4: 5.46573  Sterimol/L: 15.8014 
 
 Surface and Volume Properties
  Accessible surface: 534.933  Positive charged surface: 400.876  Negative charged surface: 134.057  Volume: 282.125
  Hydrophobic surface: 344.49  Hydrophilic surface: 190.443
 
 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.