IBS-ZINC04090592

MMsINC code: MMs01880585

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₆
• SMILES: O=C1N(CCC(=O)NC(C(O)C)C(O)=O)C(=O)N2C1Cc1c(C2)cccc1
• InChI: InChI=1/C18H21N3O6/c1-10(22)15(17(25)26)19-14(23)6-7-20-16(24)13-8-11-4-2-3-5-12(11)9-21(13)18(20)27/h2-5,10,13,15,22H,6-9H2,1H3,(H,19,23)(H,25,26)/t10-,13+,15-/m1/s1

Potential Energy
Epot(MMFF94)=45.8267 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.381 g/mol
• logS: -2.05527
• SlogP: -0.01783
• Reactive groups: 0

Topological Properties

• Globularity: 0.0718733
• Sterimol/B1: 2.9299
• Sterimol/B2: 3.12107
• Sterimol/B3: 5.02356
• Sterimol/B4: 5.04438
• Sterimol/L: 18.3972

Surface and Volume Properties

• Accessible surface: 616.545
• Positive charged surface: 388.606
• Negative charged surface: 227.939
• Volume: 332.625
• Hydrophobic surface: 370.196
• Hydrophilic surface: 246.349

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0
• Oprea's lead like rule: 1