PUBCHEM-ZINC06036709

MMsINC code: MMs03506593

• Type: Neutral
• Formula: C₁₅H₂₀O₇
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1OCC(C)c1ccccc1
• InChI: InChI=1/C15H20O7/c1-8(9-5-3-2-4-6-9)7-21-15-12(18)10(16)11(17)13(22-15)14(19)20/h2-6,8,10-13,15-18H,7H2,1H3,(H,19,20)/t8-,10+,11+,12-,13+,15-/m1/s1

Potential Energy
Epot(MMFF94)=87.5694 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.318 g/mol
• logS: -1.32475
• SlogP: -0.3011
• Reactive groups: 0

Topological Properties

• Globularity: 0.0719892
• Sterimol/B1: 2.35783
• Sterimol/B2: 3.59527
• Sterimol/B3: 4.10269
• Sterimol/B4: 7.90949
• Sterimol/L: 15.0182

Surface and Volume Properties

• Accessible surface: 544.98
• Positive charged surface: 346.34
• Negative charged surface: 198.64
• Volume: 281
• Hydrophobic surface: 315.293
• Hydrophilic surface: 229.687

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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