SIAL-ZINC04534387

MMsINC code: MMs03919206

• Type: Neutral
• Formula: C₂₈H₃₉N₅O₈
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)N1CCCC1C(O)=O
• InChI: InChI=1/C28H39N5O8/c1-18(2)14-20(25(36)29-15-23(34)33-13-7-11-22(33)27(38)39)31-26(37)21-10-6-12-32(21)24(35)16-30-28(40)41-17-19-8-4-3-5-9-19/h3-5,8-9,18,20-22H,6-7,10-17H2,1-2H3,(H,29,36)(H,30,40)(H,31,37)(H,38,39)/t20-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=138.011 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 573.647 g/mol
• logS: -4.74615
• SlogP: 0.8929
• Reactive groups: 0

Topological Properties

• Globularity: 0.0869846
• Sterimol/B1: 2.28815
• Sterimol/B2: 5.89572
• Sterimol/B3: 7.1715
• Sterimol/B4: 10.7529
• Sterimol/L: 21.0785

Surface and Volume Properties

• Accessible surface: 961.295
• Positive charged surface: 660.766
• Negative charged surface: 300.53
• Volume: 537.625
• Hydrophobic surface: 665.877
• Hydrophilic surface: 295.418

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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