NCID-ZINC05758944

MMsINC code: MMs02495096

• Type: Neutral
• Formula: C₂₄H₃₆N₄O₁₀
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCC(OC)=O)Cc2ccccc2)C)C1O
• InChI: InChI=1/C24H36N4O10/c1-12(21(33)28-18-20(32)19(31)16(11-29)38-24(18)36)26-23(35)15(10-13-6-4-3-5-7-13)27-22(34)14(25)8-9-17(30)37-2/h3-7,12,14-16,18-20,24,29,31-32,36H,8-11,25H2,1-2H3,(H,26,35)(H,27,34)(H,28,33)/t12-,14-,15-,16+,18-,19-,20+,24+/m1/s1

Potential Energy
Epot(MMFF94)=155.87 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.57 g/mol
• logS: -1.8101
• SlogP: -3.58483
• Reactive groups: 1

Topological Properties

• Globularity: 0.0559683
• Sterimol/B1: 2.60059
• Sterimol/B2: 5.88173
• Sterimol/B3: 6.41963
• Sterimol/B4: 8.4734
• Sterimol/L: 20.7093

Surface and Volume Properties

• Accessible surface: 851.719
• Positive charged surface: 618.464
• Negative charged surface: 233.254
• Volume: 488.5
• Hydrophobic surface: 512.516
• Hydrophilic surface: 339.203

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0