PUBCHEM-ZINC03869726

MMsINC code: MMs03078853

• Type: Ionized
• Formula: C₇H₈O₇-2
• SMILES: OC(C(CC(O)=O)C(=O)[O-])(C(=O)[O-])C
• InChI: InChI=1/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t3-,7-/m0/s1

Potential Energy
Epot(MMFF94)=34.666 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 204.134 g/mol
• logS: 0.13797
• SlogP: -3.6719
• Reactive groups: 0

Topological Properties

• Globularity: 0.203605
• Sterimol/B1: 2.15608
• Sterimol/B2: 3.32922
• Sterimol/B3: 3.70798
• Sterimol/B4: 5.47054
• Sterimol/L: 10.7925

Surface and Volume Properties

• Accessible surface: 345.757
• Positive charged surface: 143.149
• Negative charged surface: 202.608
• Volume: 157.25
• Hydrophobic surface: 80.1966
• Hydrophilic surface: 265.5604

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 4
• 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