PUBCHEM-ZINC05633117

MMsINC code: MMs03330359

• Type: Neutral
• Formula: C₂₀H₂₈N₂O₆
• SMILES: OC(=O)C(NC(=O)c1cc(ccc1)C(=O)NC(CC(C)C)C(O)=O)CC(C)C
• InChI: InChI=1/C20H28N2O6/c1-11(2)8-15(19(25)26)21-17(23)13-6-5-7-14(10-13)18(24)22-16(20(27)28)9-12(3)4/h5-7,10-12,15-16H,8-9H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/t15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=79.0911 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.452 g/mol
• logS: -4.78766
• SlogP: 2.1448
• Reactive groups: 0

Topological Properties

• Globularity: 0.0675131
• Sterimol/B1: 2.74698
• Sterimol/B2: 3.44012
• Sterimol/B3: 5.59855
• Sterimol/B4: 6.83424
• Sterimol/L: 19.0892

Surface and Volume Properties

• Accessible surface: 694.82
• Positive charged surface: 420.185
• Negative charged surface: 274.636
• Volume: 378.5
• Hydrophobic surface: 386.434
• Hydrophilic surface: 308.386

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