SIAL-ZINC03947576

MMsINC code: MMs03915599

• 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)=293.804 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: 0.101709
• Sterimol/B1: 3.93224
• Sterimol/B2: 4.82368
• Sterimol/B3: 5.54475
• Sterimol/B4: 10.117
• Sterimol/L: 19.3301

Surface and Volume Properties

• Accessible surface: 834.709
• Positive charged surface: 582.399
• Negative charged surface: 252.31
• Volume: 512.125
• Hydrophobic surface: 538.581
• Hydrophilic surface: 296.128

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