NANOSIN-ZINC04257905

MMsINC code: MMs02205576

• Type: Neutral
• Formula: C₁₇H₂₅NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OCCCc1ccccc1
• InChI: InChI=1/C17H25NO6/c1-11(20)18-14-16(22)15(21)13(10-19)24-17(14)23-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13-17,19,21-22H,5,8-10H2,1H3,(H,18,20)/t13-,14-,15+,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=91.3208 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.388 g/mol
• logS: -1.50884
• SlogP: -0.42053
• Reactive groups: 0

Topological Properties

• Globularity: 0.0592888
• Sterimol/B1: 2.15326
• Sterimol/B2: 3.35577
• Sterimol/B3: 3.54204
• Sterimol/B4: 10.6317
• Sterimol/L: 16.5959

Surface and Volume Properties

• Accessible surface: 619.031
• Positive charged surface: 432.354
• Negative charged surface: 186.676
• Volume: 324.375
• Hydrophobic surface: 447.27
• Hydrophilic surface: 171.761

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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