NCID-ZINC01687977

MMsINC code: MMs02320600

• Type: Ionized
• Formula: C₇H₁₁O₅-
• SMILES: O(C(=O)CCC(=O)[O-])CCOC
• InChI: InChI=1/C7H12O5/c1-11-4-5-12-7(10)3-2-6(8)9/h2-5H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=12.1411 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 175.16 g/mol
• logS: -0.16148
• SlogP: -1.2939
• Reactive groups: 1

Topological Properties

• Globularity: 0.0384172
• Sterimol/B1: 2.3238
• Sterimol/B2: 2.88367
• Sterimol/B3: 3.04342
• Sterimol/B4: 4.61121
• Sterimol/L: 14.1268

Surface and Volume Properties

• Accessible surface: 394.732
• Positive charged surface: 277.239
• Negative charged surface: 117.493
• Volume: 160.625
• Hydrophobic surface: 246.042
• Hydrophilic surface: 148.69

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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