NCID-ZINC04769513

MMsINC code: MMs02402293

• Type: Neutral
• Formula: C₁₇H₂₇NO₆
• SMILES: O(C(=O)C)C1(CC(C(O)CC2CC(=O)NC(=O)C2)C(O)C(C1)C)C
• InChI: InChI=1/C17H27NO6/c1-9-7-17(3,24-10(2)19)8-12(16(9)23)13(20)4-11-5-14(21)18-15(22)6-11/h9,11-13,16,20,23H,4-8H2,1-3H3,(H,18,21,22)/t9-,12+,13+,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=65.3932 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.404 g/mol
• logS: -1.71111
• SlogP: 0.519
• Reactive groups: 0

Topological Properties

• Globularity: 0.13058
• Sterimol/B1: 2.52369
• Sterimol/B2: 3.01178
• Sterimol/B3: 5.08783
• Sterimol/B4: 8.39499
• Sterimol/L: 15.386

Surface and Volume Properties

• Accessible surface: 575.828
• Positive charged surface: 379.339
• Negative charged surface: 196.489
• Volume: 317.875
• Hydrophobic surface: 316.719
• Hydrophilic surface: 259.109

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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