MMsINC Database Search


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MMsINC code: MMs00483085

Type: Ionized
Formula: C₁₅H₂₀NO₄-

SMILES:

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

InChI:

InChI=1/C15H21NO4/c1-15(2,3)20-14(19)16(4)12(13(17)18)10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(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)=46.7205 kcal/mol

Physical Properties
Molecular Weight: 278.328 g/mol	logS: -2.80123	SlogP: 1.21447	Reactive groups: 0

Topological Properties
Globularity: 0.232518	Sterimol/B1: 2.28733	Sterimol/B2: 5.20435	Sterimol/B3: 5.30172
Sterimol/B4: 6.10519	Sterimol/L: 11.5604

Surface and Volume Properties
Accessible surface: 497.341	Positive charged surface: 314.943	Negative charged surface: 182.398	Volume: 280.125
Hydrophobic surface: 363.257	Hydrophilic surface: 134.084

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00483084
BACHEM-ZINC02391122