NANOSIN-ZINC04422127

MMsINC code: MMs02206711

• Type: Neutral
• Formula: C₂₄H₂₇NO₈
• SMILES: O1C2C(OC(OC2)c2ccccc2)C(OCC(O)=O)C(NC(=O)C)C1OCc1ccccc1
• InChI: InChI=1/C24H27NO8/c1-15(26)25-20-22(29-14-19(27)28)21-18(13-31-23(33-21)17-10-6-3-7-11-17)32-24(20)30-12-16-8-4-2-5-9-16/h2-11,18,20-24H,12-14H2,1H3,(H,25,26)(H,27,28)/t18-,20-,21-,22-,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=120.095 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.479 g/mol
• logS: -4.07445
• SlogP: 2.3787
• Reactive groups: 0

Topological Properties

• Globularity: 0.176341
• Sterimol/B1: 2.91095
• Sterimol/B2: 3.01531
• Sterimol/B3: 6.43303
• Sterimol/B4: 9.38371
• Sterimol/L: 17.0224

Surface and Volume Properties

• Accessible surface: 715.825
• Positive charged surface: 432.965
• Negative charged surface: 282.86
• Volume: 421.125
• Hydrophobic surface: 536.27
• Hydrophilic surface: 179.555

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: 0