SIAL-ZINC05273839

MMsINC code: MMs03927283

• 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)=173.649 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: 0.0747134
• Sterimol/B1: 4.5171
• Sterimol/B2: 6.63684
• Sterimol/B3: 6.72027
• Sterimol/B4: 9.07341
• Sterimol/L: 25.2171

Surface and Volume Properties

• Accessible surface: 957.579
• Positive charged surface: 568.599
• Negative charged surface: 388.98
• Volume: 564.5
• Hydrophobic surface: 602.107
• Hydrophilic surface: 355.472

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