PUBCHEM-ZINC05785537

MMsINC code: MMs03385330

• Type: Neutral
• Formula: C₁₅H₂₁N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NCC(=O)N
• InChI: InChI=1/C15H21N3O4/c1-2-6-12(14(20)17-9-13(16)19)18-15(21)22-10-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H2,16,19)(H,17,20)(H,18,21)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=39.6337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.35 g/mol
• logS: -3.10316
• SlogP: 0.9494
• Reactive groups: 0

Topological Properties

• Globularity: 0.0403051
• Sterimol/B1: 2.22339
• Sterimol/B2: 3.10348
• Sterimol/B3: 3.74526
• Sterimol/B4: 8.39621
• Sterimol/L: 18.7715

Surface and Volume Properties

• Accessible surface: 594.797
• Positive charged surface: 391.072
• Negative charged surface: 203.725
• Volume: 295
• Hydrophobic surface: 364.139
• Hydrophilic surface: 230.658

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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