NCID-ZINC01762917

MMsINC code: MMs02368251

• Type: Ionized
• Formula: C₇H₁₁O₄-
• SMILES: O1C(C(=O)[O-])C(OC1(C)C)C
• InChI: InChI=1/C7H12O4/c1-4-5(6(8)9)11-7(2,3)10-4/h4-5H,1-3H3,(H,8,9)/p-1/t4-,5+/m0/s1

Potential Energy
Epot(MMFF94)=36.4005 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.161 g/mol
• logS: -1.31854
• SlogP: -0.7237
• Reactive groups: 0

Topological Properties

• Globularity: 0.325919
• Sterimol/B1: 2.36195
• Sterimol/B2: 3.4937
• Sterimol/B3: 3.63678
• Sterimol/B4: 6.00047
• Sterimol/L: 8.80529

Surface and Volume Properties

• Accessible surface: 345.141
• Positive charged surface: 201.913
• Negative charged surface: 143.228
• Volume: 147
• Hydrophobic surface: 180.868
• Hydrophilic surface: 164.273

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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