MMsINC Database Search


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MMsINC code: MMs01887888

Type: Ionized
Formula: C₁₄H₁₈NO₅-

SMILES:

OC(C(CO)(C)C)C(=O)NCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H19NO5/c1-14(2,8-16)11(17)12(18)15-7-9-3-5-10(6-4-9)13(19)20/h3-6,11,16-17H,7-8H2,1-2H3,(H,15,18)(H,19,20)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2896 kcal/mol

Physical Properties
Molecular Weight: 280.3 g/mol	logS: -1.96109	SlogP: -0.6879	Reactive groups: 0

Topological Properties
Globularity: 0.100991	Sterimol/B1: 2.41157	Sterimol/B2: 3.2712	Sterimol/B3: 4.84268
Sterimol/B4: 5.21123	Sterimol/L: 14.9121

Surface and Volume Properties
Accessible surface: 505.715	Positive charged surface: 287.088	Negative charged surface: 218.627	Volume: 265.75
Hydrophobic surface: 275.025	Hydrophilic surface: 230.69

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs01887887
IBS-ZINC04655869