PUBCHEM-ZINC03869734

MMsINC code: MMs03078861

• Type: Ionized
• Formula: C₇H₇O₇-3
• SMILES: OC(C(C(=O)[O-])C)(CC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1

Potential Energy
Epot(MMFF94)=77.3608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 203.126 g/mol
• logS: -0.12248
• SlogP: -5.0066
• Reactive groups: 0

Topological Properties

• Globularity: 0.260898
• Sterimol/B1: 2.27407
• Sterimol/B2: 3.27731
• Sterimol/B3: 3.40986
• Sterimol/B4: 5.89851
• Sterimol/L: 10.0994

Surface and Volume Properties

• Accessible surface: 341.641
• Positive charged surface: 123.953
• Negative charged surface: 217.688
• Volume: 155.5
• Hydrophobic surface: 79.3152
• Hydrophilic surface: 262.3258

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 6
• 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