SIAL-ZINC04533826

MMsINC code: MMs03918889

• Type: Neutral
• Formula: C₂₉H₃₆N₆O₁₀
• SMILES: Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)NC(CC(O)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C
• InChI: InChI=1/C29H36N6O10/c1-15(2)25(34-28(42)22(31-17(4)36)13-18-5-11-21(37)12-6-18)29(43)30-16(3)26(40)33-23(14-24(38)39)27(41)32-19-7-9-20(10-8-19)35(44)45/h5-12,15-16,22-23,25,37H,13-14H2,1-4H3,(H,30,43)(H,31,36)(H,32,41)(H,33,40)(H,34,42)(H,38,39)/t16-,22-,23+,25-/m1/s1

Potential Energy
Epot(MMFF94)=172.549 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 628.639 g/mol
• logS: -5.47798
• SlogP: 0.59127
• Reactive groups: 0

Topological Properties

• Globularity: 0.0656041
• Sterimol/B1: 4.72706
• Sterimol/B2: 5.55559
• Sterimol/B3: 5.72883
• Sterimol/B4: 10.1238
• Sterimol/L: 24.6402

Surface and Volume Properties

• Accessible surface: 971.605
• Positive charged surface: 551.306
• Negative charged surface: 420.3
• Volume: 562.5
• Hydrophobic surface: 569.896
• Hydrophilic surface: 401.709

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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