NCID-ZINC05758464

MMsINC code: MMs02494718

• Type: Neutral
• Formula: C₁₅H₂₉N₃O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)C(CC)C)CC(C)C)CO
• InChI: InChI=1/C15H29N3O5/c1-5-9(4)12(16)14(21)17-10(6-8(2)3)13(20)18-11(7-19)15(22)23/h8-12,19H,5-7,16H2,1-4H3,(H,17,21)(H,18,20)(H,22,23)/t9-,10-,11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=90.6721 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 331.413 g/mol
• logS: -2.22573
• SlogP: -0.5476
• Reactive groups: 0

Topological Properties

• Globularity: 0.114316
• Sterimol/B1: 2.35088
• Sterimol/B2: 2.92855
• Sterimol/B3: 5.87947
• Sterimol/B4: 6.80561
• Sterimol/L: 16.4597

Surface and Volume Properties

• Accessible surface: 597.499
• Positive charged surface: 420.348
• Negative charged surface: 177.151
• Volume: 325.25
• Hydrophobic surface: 291.085
• Hydrophilic surface: 306.414

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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