NCID-ZINC05496404

MMsINC code: MMs02467808

• Type: Neutral
• Formula: C₂₇H₄₂N₄O₆
• SMILES: O(N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(O)=O)C(=O)CNCCCCC
• InChI: InChI=1/C27H42N4O6/c1-4-5-9-14-28-18-24(32)37-31-15-10-13-23(31)26(34)29-21(17-20-11-7-6-8-12-20)25(33)30-22(27(35)36)16-19(2)3/h6-8,11-12,19,21-23,28H,4-5,9-10,13-18H2,1-3H3,(H,29,34)(H,30,33)(H,35,36)/t21-,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=157.865 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.655 g/mol
• logS: -5.38009
• SlogP: 2.03177
• Reactive groups: 0

Topological Properties

• Globularity: 0.131596
• Sterimol/B1: 4.76266
• Sterimol/B2: 4.84589
• Sterimol/B3: 5.87433
• Sterimol/B4: 11.305
• Sterimol/L: 20.2516

Surface and Volume Properties

• Accessible surface: 906.729
• Positive charged surface: 652.472
• Negative charged surface: 254.257
• Volume: 513.375
• Hydrophobic surface: 675.852
• Hydrophilic surface: 230.877

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: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0