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NCID-ZINC04582407

 MMsINC code: MMs02391841
Type: Ionized
Formula: C12H19O6-
SMILES:   O1C(OC2C3OC(OC3COC12C[O-])(C)C)(C)C
InChI:   InChI=1/C12H19O6/c1-10(2)15-7-5-14-12(6-13)9(8(7)16-10)17-11(3,4)18-12/h7-9H,5-6H2,1-4H3/q-1/t7-,8+,9+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.278 g/mol  logS: -2.09596  SlogP: 0.815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207484  Sterimol/B1: 2.19325  Sterimol/B2: 3.8751  Sterimol/B3: 4.13418
  Sterimol/B4: 7.55047  Sterimol/L: 12.3043 
 
 Surface and Volume Properties
  Accessible surface: 455.574  Positive charged surface: 297.614  Negative charged surface: 157.961  Volume: 236.5
  Hydrophobic surface: 292.576  Hydrophilic surface: 162.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs02391840
NCID-ZINC04582407