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PUBCHEM-ZINC03869262

 MMsINC code: MMs03078386
Type: Neutral
Formula: C10H13O10P
SMILES:   P(OC1C=C(CC(OC(C(O)=O)=C)C1O)C(O)=O)(O)(O)=O
InChI:   InChI=1/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=-17.5907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.178 g/mol  logS: -0.09353  SlogP: -1.8468  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0726226  Sterimol/B1: 2.2078  Sterimol/B2: 4.13596  Sterimol/B3: 4.29359
  Sterimol/B4: 6.6528  Sterimol/L: 14.7728 
 
 Surface and Volume Properties
  Accessible surface: 503.948  Positive charged surface: 260.31  Negative charged surface: 243.638  Volume: 245.25
  Hydrophobic surface: 92.7306  Hydrophilic surface: 411.2174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03078387
PUBCHEM-ZINC03869262