SIAL-ZINC05273837

MMsINC code: MMs03927279

• Type: Neutral
• Formula: C₃₀H₃₆N₆O₉
• SMILES: OC(=O)CCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)C)C
• InChI: InChI=1/C30H36N6O9/c1-18(31-25(37)14-15-26(38)39)27(40)32-19(2)30(43)35-16-6-9-24(35)29(42)34-23(17-20-7-4-3-5-8-20)28(41)33-21-10-12-22(13-11-21)36(44)45/h3-5,7-8,10-13,18-19,23-24H,6,9,14-17H2,1-2H3,(H,31,37)(H,32,40)(H,33,41)(H,34,42)(H,38,39)/t18-,19+,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=176.384 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 624.651 g/mol
• logS: -5.75734
• SlogP: 1.12597
• Reactive groups: 0

Topological Properties

• Globularity: 0.14361
• Sterimol/B1: 3.1499
• Sterimol/B2: 4.93531
• Sterimol/B3: 8.5568
• Sterimol/B4: 9.41142
• Sterimol/L: 24.9458

Surface and Volume Properties

• Accessible surface: 966.132
• Positive charged surface: 571.386
• Negative charged surface: 394.746
• Volume: 564.875
• Hydrophobic surface: 608.426
• Hydrophilic surface: 357.706

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 2
• Oprea's lead like rule: 0