NCID-ZINC01728874

MMsINC code: MMs02352113

• 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)=97.2726 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: 0.235126
• Sterimol/B1: 3.07568
• Sterimol/B2: 4.15613
• Sterimol/B3: 5.36871
• Sterimol/B4: 5.72409
• Sterimol/L: 12.9312

Surface and Volume Properties

• Accessible surface: 482.911
• Positive charged surface: 317.939
• Negative charged surface: 164.972
• Volume: 280
• Hydrophobic surface: 237.806
• Hydrophilic surface: 245.105

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