OTAVA-ZINC05014681

MMsINC code: MMs02587232

• Type: Neutral
• Formula: C₁₆H₂₃NO₇
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OCc1ccc(OC)cc1
• InChI: InChI=1/C16H23NO7/c1-9(19)17-13-15(21)14(20)12(7-18)24-16(13)23-8-10-3-5-11(22-2)6-4-10/h3-6,12-16,18,20-21H,7-8H2,1-2H3,(H,17,19)/t12-,13-,14+,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=103.719 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.36 g/mol
• logS: -1.29598
• SlogP: -0.5781
• Reactive groups: 0

Topological Properties

• Globularity: 0.0617841
• Sterimol/B1: 2.19139
• Sterimol/B2: 3.40773
• Sterimol/B3: 3.50349
• Sterimol/B4: 9.8777
• Sterimol/L: 16.1745

Surface and Volume Properties

• Accessible surface: 596.838
• Positive charged surface: 435.204
• Negative charged surface: 161.634
• Volume: 312.5
• Hydrophobic surface: 409.481
• Hydrophilic surface: 187.357

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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