PUBCHEM-ZINC05972855

MMsINC code: MMs03468386

• Type: Neutral
• Formula: C₁₄H₂₁N₃O₅
• SMILES: O1C(CO)C(NC(=O)CCC)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C14H21N3O5/c1-3-4-11(19)15-9-5-12(22-10(9)7-18)17-6-8(2)13(20)16-14(17)21/h6,9-10,12,18H,3-5,7H2,1-2H3,(H,15,19)(H,16,20,21)/t9-,10+,12+/m0/s1

Potential Energy
Epot(MMFF94)=18.3407 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.338 g/mol
• logS: -1.39237
• SlogP: -0.1658
• Reactive groups: 0

Topological Properties

• Globularity: 0.0787744
• Sterimol/B1: 2.41911
• Sterimol/B2: 3.22184
• Sterimol/B3: 3.91811
• Sterimol/B4: 8.46777
• Sterimol/L: 16.4504

Surface and Volume Properties

• Accessible surface: 563.963
• Positive charged surface: 390.337
• Negative charged surface: 173.626
• Volume: 286.375
• Hydrophobic surface: 336.972
• Hydrophilic surface: 226.991

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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