PUBCHEM-ZINC05273538

MMsINC code: MMs03229102

• Type: Neutral
• Formula: C₁₅H₂₂N₄O₆
• SMILES: O=C1NC(CC1)C(=O)NC(CCC(O)=O)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C15H22N4O6/c16-13(23)10-2-1-7-19(10)15(25)9(4-6-12(21)22)18-14(24)8-3-5-11(20)17-8/h8-10H,1-7H2,(H2,16,23)(H,17,20)(H,18,24)(H,21,22)/t8-,9+,10-/m0/s1

Potential Energy
Epot(MMFF94)=71.6878 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.363 g/mol
• logS: -1.14526
• SlogP: -1.9091
• Reactive groups: 0

Topological Properties

• Globularity: 0.0704731
• Sterimol/B1: 2.96728
• Sterimol/B2: 3.97214
• Sterimol/B3: 5.11663
• Sterimol/B4: 6.5602
• Sterimol/L: 15.4924

Surface and Volume Properties

• Accessible surface: 590.742
• Positive charged surface: 392.775
• Negative charged surface: 197.967
• Volume: 311.5
• Hydrophobic surface: 269.812
• Hydrophilic surface: 320.93

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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