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MMsINC code: MMs00483570

Type: Ionized
Formula: C₁₅H₂₀NO₄-

SMILES:

O(C(C)(C)C)C(=O)NC(CCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C15H21NO4/c1-15(2,3)20-14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11/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)=33.9598 kcal/mol

Physical Properties
Molecular Weight: 278.328 g/mol	logS: -3.10899	SlogP: 1.26237	Reactive groups: 0

Topological Properties
Globularity: 0.0994436	Sterimol/B1: 2.35528	Sterimol/B2: 4.13324	Sterimol/B3: 4.89162
Sterimol/B4: 6.47445	Sterimol/L: 14.8643

Surface and Volume Properties
Accessible surface: 540.55	Positive charged surface: 323.473	Negative charged surface: 217.077	Volume: 279.5
Hydrophobic surface: 375.407	Hydrophilic surface: 165.143

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:

MMs00483569
BACHEM-ZINC02554980