SIAL-ZINC04521531

MMsINC code: MMs03916611

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₆
• SMILES: OC(=O)CCCC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C20H21N3O6/c24-18(7-4-8-19(25)26)22-17(13-14-5-2-1-3-6-14)20(27)21-15-9-11-16(12-10-15)23(28)29/h1-3,5-6,9-12,17H,4,7-8,13H2,(H,21,27)(H,22,24)(H,25,26)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=101.288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.403 g/mol
• logS: -4.34059
• SlogP: 2.51567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0326115
• Sterimol/B1: 2.5136
• Sterimol/B2: 3.09678
• Sterimol/B3: 3.60999
• Sterimol/B4: 8.31792
• Sterimol/L: 20.4879

Surface and Volume Properties

• Accessible surface: 654.113
• Positive charged surface: 361.331
• Negative charged surface: 292.782
• Volume: 361.5
• Hydrophobic surface: 414.461
• Hydrophilic surface: 239.652

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1