TIMTEC-ZINC05224254

MMsINC code: MMs03948001

• Type: Neutral
• Formula: C₂₈H₄₀N₂O₉
• SMILES: O1C(C)C(NC(=O)c2cccc(NC=O)c2O)C(OC(C)C(OC(=O)CC(C)C)C(CCCCCC)C1=O)=O
• InChI: InChI=1/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1

Potential Energy
Epot(MMFF94)=230.8 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.633 g/mol
• logS: -7.19456
• SlogP: 3.4804
• Reactive groups: 1

Topological Properties

• Globularity: 0.253695
• Sterimol/B1: 2.16084
• Sterimol/B2: 4.65798
• Sterimol/B3: 6.97691
• Sterimol/B4: 14.8783
• Sterimol/L: 18.2225

Surface and Volume Properties

• Accessible surface: 853.813
• Positive charged surface: 593.381
• Negative charged surface: 260.432
• Volume: 516.75
• Hydrophobic surface: 548.113
• Hydrophilic surface: 305.7

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0