SIAL-ZINC05273761

MMsINC code: MMs03927196

• Type: Neutral
• Formula: C₂₁H₂₉N₅O₈
• SMILES: OC(=O)CCC(=O)NC(C(=O)NC(C(=O)NC(C(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1)C)C
• InChI: InChI=1/C21H29N5O8/c1-11(2)18(21(32)24-14-5-7-15(8-6-14)26(33)34)25-20(31)13(4)23-19(30)12(3)22-16(27)9-10-17(28)29/h5-8,11-13,18H,9-10H2,1-4H3,(H,22,27)(H,23,30)(H,24,32)(H,25,31)(H,28,29)/t12-,13+,18-/m1/s1

Potential Energy
Epot(MMFF94)=108.542 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 479.49 g/mol
• logS: -4.03976
• SlogP: 0.5483
• Reactive groups: 0

Topological Properties

• Globularity: 0.0411216
• Sterimol/B1: 2.81784
• Sterimol/B2: 3.41247
• Sterimol/B3: 4.4983
• Sterimol/B4: 9.07266
• Sterimol/L: 24.5943

Surface and Volume Properties

• Accessible surface: 796.344
• Positive charged surface: 457.194
• Negative charged surface: 339.15
• Volume: 429.75
• Hydrophobic surface: 409.437
• Hydrophilic surface: 386.907

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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