SIAL-ZINC05273842

MMsINC code: MMs03927289

• Type: Neutral
• Formula: C₂₄H₃₄N₆O₉
• SMILES: OC(=O)CCC(=O)NC(C(=O)NC(C(=O)NC(C(C)C)C(=O)NC(C(=O)Nc1ccc([N+](=O)[O-])cc1)C)C)C
• InChI: InChI=1/C24H34N6O9/c1-12(2)20(24(37)27-14(4)22(35)28-16-6-8-17(9-7-16)30(38)39)29-23(36)15(5)26-21(34)13(3)25-18(31)10-11-19(32)33/h6-9,12-15,20H,10-11H2,1-5H3,(H,25,31)(H,26,34)(H,27,37)(H,28,35)(H,29,36)(H,32,33)/t13-,14-,15-,20+/m1/s1

Potential Energy
Epot(MMFF94)=125.117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 550.569 g/mol
• logS: -4.53954
• SlogP: 0.053
• Reactive groups: 0

Topological Properties

• Globularity: 0.0317552
• Sterimol/B1: 2.15901
• Sterimol/B2: 3.58378
• Sterimol/B3: 6.05451
• Sterimol/B4: 9.36575
• Sterimol/L: 28.7536

Surface and Volume Properties

• Accessible surface: 890.541
• Positive charged surface: 518.841
• Negative charged surface: 371.7
• Volume: 498.375
• Hydrophobic surface: 454.799
• Hydrophilic surface: 435.742

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 3
• Oprea's lead like rule: 0