ASINEX-ZINC04264717

MMsINC code: MMs00322171

• Type: Neutral
• Formula: C₁₇H₂₇NO₈
• SMILES: O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NC(C(C)C)C(O)=O)(C)C
• InChI: InChI=1/C17H27NO8/c1-7(2)8(14(20)21)18-13(19)11-9-10(24-16(3,4)23-9)12-15(22-11)26-17(5,6)25-12/h7-12,15H,1-6H3,(H,18,19)(H,20,21)/t8-,9-,10-,11-,12+,15-/m0/s1

Potential Energy
Epot(MMFF94)=107.775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.402 g/mol
• logS: -2.95091
• SlogP: 0.6083
• Reactive groups: 0

Topological Properties

• Globularity: 0.124842
• Sterimol/B1: 2.99669
• Sterimol/B2: 4.06984
• Sterimol/B3: 4.60976
• Sterimol/B4: 7.19024
• Sterimol/L: 16.3574

Surface and Volume Properties

• Accessible surface: 613.334
• Positive charged surface: 409.136
• Negative charged surface: 204.198
• Volume: 339.375
• Hydrophobic surface: 346.923
• Hydrophilic surface: 266.411

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• 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