ANALYTICONDISCOVERY-ZINC03838832

MMsINC code: MMs00026212

• Type: Neutral
• Formula: C₁₅H₂₄N₄O₆
• SMILES: OC1C(NC(=O)C2NCC(O)C2)C=C(CC1O)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C15H24N4O6/c1-6(13(16)23)18-14(24)7-2-9(12(22)11(21)3-7)19-15(25)10-4-8(20)5-17-10/h2,6,8-12,17,20-22H,3-5H2,1H3,(H2,16,23)(H,18,24)(H,19,25)/t6-,8-,9-,10+,11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=80.6132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.379 g/mol
• logS: -0.59755
• SlogP: -3.7641
• Reactive groups: 0

Topological Properties

• Globularity: 0.0720311
• Sterimol/B1: 2.27085
• Sterimol/B2: 3.33065
• Sterimol/B3: 4.34306
• Sterimol/B4: 8.56102
• Sterimol/L: 17.1303

Surface and Volume Properties

• Accessible surface: 616.888
• Positive charged surface: 438.271
• Negative charged surface: 178.617
• Volume: 318.75
• Hydrophobic surface: 256.824
• Hydrophilic surface: 360.064

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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