MMsINC Database Search


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MMsINC code: MMs03945225

Type: Ionized
Formula: C₁₄H₁₈NO₄-

SMILES:

O(C)c1cc(cc(C(=O)[O-])c1NC(=O)C(C)(C)C)C

InChI:

InChI=1/C14H19NO4/c1-8-6-9(12(16)17)11(10(7-8)19-5)15-13(18)14(2,3)4/h6-7H,1-5H3,(H,15,18)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5111 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -2.95379	SlogP: 1.35172	Reactive groups: 0

Topological Properties
Globularity: 0.0714363	Sterimol/B1: 3.55022	Sterimol/B2: 3.70081	Sterimol/B3: 5.38172
Sterimol/B4: 5.65072	Sterimol/L: 13.6447

Surface and Volume Properties
Accessible surface: 490.639	Positive charged surface: 322.187	Negative charged surface: 168.453	Volume: 257.875
Hydrophobic surface: 354.74	Hydrophilic surface: 135.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03945224
TIMTEC-ZINC00048394