BACHEM-ZINC04764531

MMsINC code: MMs00484838

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(CCCNC(OC(C)(C)C)=O)C(O)=O
• InChI: InChI=1/C18H26N2O6/c1-18(2,3)26-16(23)19-11-7-10-14(15(21)22)20-17(24)25-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=26.9294 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.414 g/mol
• logS: -3.23823
• SlogP: 2.9373
• Reactive groups: 0

Topological Properties

• Globularity: 0.038357
• Sterimol/B1: 3.04392
• Sterimol/B2: 3.85815
• Sterimol/B3: 5.90925
• Sterimol/B4: 7.65717
• Sterimol/L: 19.1857

Surface and Volume Properties

• Accessible surface: 699.196
• Positive charged surface: 452.808
• Negative charged surface: 246.388
• Volume: 355.125
• Hydrophobic surface: 452.46
• Hydrophilic surface: 246.736

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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