NCID-ZINC05125099

MMsINC code: MMs02444213

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₈
• SMILES: O(C(=O)C)C1C(O)C(O)C(NC(OCc2ccccc2)=O)CC1NC(OCc1ccccc1)=O
• InChI: InChI=1/C24H28N2O8/c1-15(27)34-22-19(26-24(31)33-14-17-10-6-3-7-11-17)12-18(20(28)21(22)29)25-23(30)32-13-16-8-4-2-5-9-16/h2-11,18-22,28-29H,12-14H2,1H3,(H,25,30)(H,26,31)/t18-,19+,20-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=62.6743 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.494 g/mol
• logS: -3.98618
• SlogP: 2.1664
• Reactive groups: 0

Topological Properties

• Globularity: 0.0679348
• Sterimol/B1: 2.01099
• Sterimol/B2: 2.56304
• Sterimol/B3: 6.41998
• Sterimol/B4: 10.6815
• Sterimol/L: 21.8034

Surface and Volume Properties

• Accessible surface: 807.807
• Positive charged surface: 508.567
• Negative charged surface: 299.24
• Volume: 434
• Hydrophobic surface: 600.397
• Hydrophilic surface: 207.41

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 0