PUBCHEM-ZINC02545940

MMsINC code: MMs02898626

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)CC(O)=O
• InChI: InChI=1/C18H24N2O5/c1-18(2,3)25-17(24)20-14(15(21)9-16(22)23)8-11-10-19-13-7-5-4-6-12(11)13/h4-7,10,14-15,19,21H,8-9H2,1-3H3,(H,20,24)(H,22,23)/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=55.2903 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.399 g/mol
• logS: -2.61605
• SlogP: 2.43927
• Reactive groups: 0

Topological Properties

• Globularity: 0.161935
• Sterimol/B1: 2.60391
• Sterimol/B2: 3.02537
• Sterimol/B3: 5.62538
• Sterimol/B4: 9.14752
• Sterimol/L: 13.7198

Surface and Volume Properties

• Accessible surface: 603.47
• Positive charged surface: 380.467
• Negative charged surface: 219.39
• Volume: 331.75
• Hydrophobic surface: 358.943
• Hydrophilic surface: 244.527

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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