NCID-ZINC04721247

MMsINC code: MMs02396989

• Type: Ionized
• Formula: C₇H₁₁O₇-
• SMILES: O1C(C(=O)[O-])C(O)C(O)C(O)C1OC
• InChI: InChI=1/C7H12O7/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4-,5-,7-/m1/s1

Potential Energy
Epot(MMFF94)=55.4276 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 207.158 g/mol
• logS: 0.44594
• SlogP: -3.8097
• Reactive groups: 0

Topological Properties

• Globularity: 0.195877
• Sterimol/B1: 3.09484
• Sterimol/B2: 3.3992
• Sterimol/B3: 4.04566
• Sterimol/B4: 5.43654
• Sterimol/L: 9.53733

Surface and Volume Properties

• Accessible surface: 356.138
• Positive charged surface: 228.915
• Negative charged surface: 127.222
• Volume: 164
• Hydrophobic surface: 159.252
• Hydrophilic surface: 196.886

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1