NCID-ZINC05103437

MMsINC code: MMs02439840

• Type: Neutral
• Formula: C₁₆H₂₂O₆
• SMILES: O(C=O)C1C23C(CC(C2)C1(C)C)C(C(O)=O)C(CC3)C(O)=O
• InChI: InChI=1/C16H22O6/c1-15(2)8-5-10-11(13(20)21)9(12(18)19)3-4-16(10,6-8)14(15)22-7-17/h7-11,14H,3-6H2,1-2H3,(H,18,19)(H,20,21)/t8-,9+,10+,11+,14+,16-/m0/s1

Potential Energy
Epot(MMFF94)=125.092 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.346 g/mol
• logS: -1.67554
• SlogP: 1.7758
• Reactive groups: 0

Topological Properties

• Globularity: 0.170105
• Sterimol/B1: 2.37894
• Sterimol/B2: 3.2698
• Sterimol/B3: 4.6991
• Sterimol/B4: 6.50012
• Sterimol/L: 12.8538

Surface and Volume Properties

• Accessible surface: 472.937
• Positive charged surface: 309.202
• Negative charged surface: 163.736
• Volume: 276.875
• Hydrophobic surface: 242.28
• Hydrophilic surface: 230.657

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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