PUBCHEM-ZINC06092508

MMsINC code: MMs03538624

• Type: Neutral
• Formula: C₁₅H₁₈O₉
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1Oc1cc(ccc1)CCC(O)=O
• InChI: InChI=1/C15H18O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15,18-20H,4-5H2,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1

Potential Energy
Epot(MMFF94)=85.6949 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.3 g/mol
• logS: -0.90848
• SlogP: -1.02523
• Reactive groups: 0

Topological Properties

• Globularity: 0.0757594
• Sterimol/B1: 2.097
• Sterimol/B2: 3.76409
• Sterimol/B3: 5.65481
• Sterimol/B4: 6.30431
• Sterimol/L: 16.5865

Surface and Volume Properties

• Accessible surface: 566.12
• Positive charged surface: 350.933
• Negative charged surface: 215.187
• Volume: 286.5
• Hydrophobic surface: 250.215
• Hydrophilic surface: 315.905

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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