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PUBCHEM-ZINC06930515

 MMsINC code: MMs03905361
Type: Neutral
Formula: C16H30O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1CC(CCC1C(C)C)C
InChI:   InChI=1/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11-,12+,13-,14-,15-,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.41 g/mol  logS: -2.3138  SlogP: 0.2637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121746  Sterimol/B1: 2.065  Sterimol/B2: 3.3058  Sterimol/B3: 4.04099
  Sterimol/B4: 8.95629  Sterimol/L: 12.562 
 
 Surface and Volume Properties
  Accessible surface: 555.407  Positive charged surface: 437.046  Negative charged surface: 118.361  Volume: 313
  Hydrophobic surface: 340.553  Hydrophilic surface: 214.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.