NCID-ZINC01726449

MMsINC code: MMs02350141

• Type: Neutral
• Formula: C₉H₁₄O₇
• SMILES: OC(C(CCC)C(O)=O)(CC(O)=O)C(O)=O
• InChI: InChI=1/C9H14O7/c1-2-3-5(7(12)13)9(16,8(14)15)4-6(10)11/h5,16H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t5-,9-/m1/s1

Potential Energy
Epot(MMFF94)=19.2128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 234.204 g/mol
• logS: -0.37157
• SlogP: -0.2223
• Reactive groups: 0

Topological Properties

• Globularity: 0.140853
• Sterimol/B1: 2.94559
• Sterimol/B2: 3.0551
• Sterimol/B3: 3.57957
• Sterimol/B4: 6.44237
• Sterimol/L: 11.8227

Surface and Volume Properties

• Accessible surface: 411.925
• Positive charged surface: 251.614
• Negative charged surface: 160.31
• Volume: 195
• Hydrophobic surface: 135.605
• Hydrophilic surface: 276.32

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• 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