NCID-ZINC05181581

MMsINC code: MMs02446534

• Type: Neutral
• Formula: C₁₆H₂₁NO₆
• SMILES: O1C2C(OC(OC2)c2ccccc2)C(NC(=O)C)C(O)C1OC
• InChI: InChI=1/C16H21NO6/c1-9(18)17-12-13(19)16(20-2)22-11-8-21-15(23-14(11)12)10-6-4-3-5-7-10/h3-7,11-16,19H,8H2,1-2H3,(H,17,18)/t11-,12+,13-,14-,15+,16+/m0/s1

Potential Energy
Epot(MMFF94)=98.3065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.345 g/mol
• logS: -1.96553
• SlogP: 0.433
• Reactive groups: 0

Topological Properties

• Globularity: 0.19618
• Sterimol/B1: 2.51629
• Sterimol/B2: 2.80462
• Sterimol/B3: 5.76551
• Sterimol/B4: 6.66245
• Sterimol/L: 13.8664

Surface and Volume Properties

• Accessible surface: 531.045
• Positive charged surface: 375.131
• Negative charged surface: 155.914
• Volume: 295
• Hydrophobic surface: 424.295
• Hydrophilic surface: 106.75

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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