IBS-ZINC01733685

MMsINC code: MMs01771899

• Type: Neutral
• Formula: C₁₄H₂₄N₂O₆
• SMILES: OC(=O)C(NC(=O)C(=O)NC(CC(C)C)C(O)=O)CC(C)C
• InChI: InChI=1/C14H24N2O6/c1-7(2)5-9(13(19)20)15-11(17)12(18)16-10(14(21)22)6-8(3)4/h7-10H,5-6H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=63.9465 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.354 g/mol
• logS: -3.0462
• SlogP: 0.2174
• Reactive groups: 0

Topological Properties

• Globularity: 0.0980612
• Sterimol/B1: 2.42464
• Sterimol/B2: 2.73368
• Sterimol/B3: 5.32271
• Sterimol/B4: 6.7365
• Sterimol/L: 14.8482

Surface and Volume Properties

• Accessible surface: 587.966
• Positive charged surface: 371.81
• Negative charged surface: 216.156
• Volume: 301.375
• Hydrophobic surface: 262.282
• Hydrophilic surface: 325.684

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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