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PUBCHEM-ZINC04556579

 MMsINC code: MMs03133553
Type: Neutral
Formula: C6H15O15P3
SMILES:   P(OC1C(OP(O)(O)=O)C(O)C(O)C(O)C1OP(O)(O)=O)(O)(O)=O
InChI:   InChI=1/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4-,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=-158.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.093 g/mol  logS: 2.11312  SlogP: -6.6942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342039  Sterimol/B1: 3.3228  Sterimol/B2: 4.03992  Sterimol/B3: 4.94823
  Sterimol/B4: 7.89734  Sterimol/L: 12.5274 
 
 Surface and Volume Properties
  Accessible surface: 533.144  Positive charged surface: 297.398  Negative charged surface: 235.746  Volume: 270.875
  Hydrophobic surface: 50.3124  Hydrophilic surface: 482.8316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 12  Hydrogen bond acceptors: 15  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03133554
PUBCHEM-ZINC04556579