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MMsINC code: MMs02543736

Type: Ionized
Formula: C₁₅H₂₀NO₄-

SMILES:

O(C(C)(C)C)C(=O)NCC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C15H21NO4/c1-15(2,3)20-14(19)16-10-12(13(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.33538 kcal/mol

Physical Properties
Molecular Weight: 278.328 g/mol	logS: -2.6637	SlogP: 1.11987	Reactive groups: 0

Topological Properties
Globularity: 0.071181	Sterimol/B1: 2.74206	Sterimol/B2: 3.91582	Sterimol/B3: 4.63829
Sterimol/B4: 5.1321	Sterimol/L: 16.2453

Surface and Volume Properties
Accessible surface: 542.514	Positive charged surface: 336.105	Negative charged surface: 206.409	Volume: 277.875
Hydrophobic surface: 392.839	Hydrophilic surface: 149.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02543735
OAKWOOD-ZINC02505653