PUBCHEM-ZINC06190508

MMsINC code: MMs03590727

• Type: Neutral
• Formula: C₂₈H₅₁N₅O₆
• SMILES: O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C28H51N5O6/c1-16(2)13-19(30-25(36)20(14-17(3)4)32-27(38)39-28(7,8)9)24(35)31-21(15-18(5)6)26(37)33-12-10-11-22(33)23(29)34/h16-22H,10-15H2,1-9H3,(H2,29,34)(H,30,36)(H,31,35)(H,32,38)/t19-,20-,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=174.883 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 553.745 g/mol
• logS: -6.74248
• SlogP: 2.4639
• Reactive groups: 0

Topological Properties

• Globularity: 0.0653801
• Sterimol/B1: 3.34111
• Sterimol/B2: 3.60278
• Sterimol/B3: 6.45195
• Sterimol/B4: 8.88328
• Sterimol/L: 22.724

Surface and Volume Properties

• Accessible surface: 907.618
• Positive charged surface: 657.522
• Negative charged surface: 250.096
• Volume: 554.875
• Hydrophobic surface: 596.402
• Hydrophilic surface: 311.216

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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