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PUBCHEM-ZINC04545842

 MMsINC code: MMs03131784
Type: Ionized
Formula: C11H19O10-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1OC(C(O)CO)C(O)C=O
InChI:   InChI=1/C11H19O10/c12-1-4(15)10(5(16)2-13)21-11-9(19)8(18)7(17)6(3-14)20-11/h1,4-11,13-18H,2-3H2/q-1/t4-,5-,6+,7+,8+,9+,10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.263 g/mol  logS: 1.40832  SlogP: -4.4773  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.23364  Sterimol/B1: 2.38563  Sterimol/B2: 4.03227  Sterimol/B3: 4.85944
  Sterimol/B4: 6.68283  Sterimol/L: 11.6618 
 
 Surface and Volume Properties
  Accessible surface: 459.058  Positive charged surface: 288.02  Negative charged surface: 171.038  Volume: 256.125
  Hydrophobic surface: 179.787  Hydrophilic surface: 279.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 1  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03131783
PUBCHEM-ZINC04545842