PUBCHEM-ZINC05353612

MMsINC code: MMs03246183

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₆
• SMILES: O(C(C)(C)C)C(=O)NCCCCC(NC(Cc1ccccc1)C(O)=O)C(O)=O
• InChI: InChI=1/C20H30N2O6/c1-20(2,3)28-19(27)21-12-8-7-11-15(17(23)24)22-16(18(25)26)13-14-9-5-4-6-10-14/h4-6,9-10,15-16,22H,7-8,11-13H2,1-3H3,(H,21,27)(H,23,24)(H,25,26)/t15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=74.1955 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.468 g/mol
• logS: -3.01486
• SlogP: 2.42007
• Reactive groups: 0

Topological Properties

• Globularity: 0.0659934
• Sterimol/B1: 3.74504
• Sterimol/B2: 4.96028
• Sterimol/B3: 4.9833
• Sterimol/B4: 5.15674
• Sterimol/L: 20.8211

Surface and Volume Properties

• Accessible surface: 702.403
• Positive charged surface: 485.198
• Negative charged surface: 217.205
• Volume: 385.375
• Hydrophobic surface: 453.785
• Hydrophilic surface: 248.618

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