MMsINC Database Search


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MMsINC code: MMs00022540

Type: Ionized
Formula: C₁₄H₁₈NO₄-

SMILES:

O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9164 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -3.42354	SlogP: 1.3438	Reactive groups: 0

Topological Properties
Globularity: 0.098877	Sterimol/B1: 2.2088	Sterimol/B2: 3.66138	Sterimol/B3: 5.07493
Sterimol/B4: 5.94064	Sterimol/L: 14.8819

Surface and Volume Properties
Accessible surface: 522.834	Positive charged surface: 310.864	Negative charged surface: 211.97	Volume: 261.75
Hydrophobic surface: 355.277	Hydrophilic surface: 167.557

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:

MMs00022539
ALFAAESAR-ZINC02044208