PUBCHEM-ZINC02020535

MMsINC code: MMs02855844

• Type: Ionized
• Formula: C₁₅H₁₉NO₅-2
• SMILES: O=C(NC(CC(=O)[O-])C(=O)[O-])C12CC3CC(C1)CC(C2)C3
• InChI: InChI=1/C15H21NO5/c17-12(18)4-11(13(19)20)16-14(21)15-5-8-1-9(6-15)3-10(2-8)7-15/h8-11H,1-7H2,(H,16,21)(H,17,18)(H,19,20)/p-2/t8-,9+,10-,11-,15-/m1/s1

Potential Energy
Epot(MMFF94)=61.3706 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.319 g/mol
• logS: -3.55548
• SlogP: -1.4225
• Reactive groups: 0

Topological Properties

• Globularity: 0.163879
• Sterimol/B1: 2.5537
• Sterimol/B2: 4.37278
• Sterimol/B3: 4.5358
• Sterimol/B4: 5.25096
• Sterimol/L: 12.4881

Surface and Volume Properties

• Accessible surface: 472.773
• Positive charged surface: 295.179
• Negative charged surface: 177.594
• Volume: 263.625
• Hydrophobic surface: 296.747
• Hydrophilic surface: 176.026

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 4
• 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