SIAL-ZINC03947577

MMsINC code: MMs03915600

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=145.406 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: 0.0765018
• Sterimol/B1: 2.13547
• Sterimol/B2: 3.43326
• Sterimol/B3: 5.47219
• Sterimol/B4: 14.5895
• Sterimol/L: 21.0933

Surface and Volume Properties

• Accessible surface: 895.579
• Positive charged surface: 608.245
• Negative charged surface: 287.334
• Volume: 520.25
• Hydrophobic surface: 582.345
• Hydrophilic surface: 313.234

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