MMsINC Database Search


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MMsINC code: MMs00614104

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C([O-])c1cccc(NC(=O)C(C)(C)C)c1C

InChI:

InChI=1/C13H17NO3/c1-8-9(11(15)16)6-5-7-10(8)14-12(17)13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7404 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.58996	SlogP: 1.34312	Reactive groups: 0

Topological Properties
Globularity: 0.0772019	Sterimol/B1: 2.0522	Sterimol/B2: 3.44565	Sterimol/B3: 3.84056
Sterimol/B4: 6.75964	Sterimol/L: 13.8401

Surface and Volume Properties
Accessible surface: 453.069	Positive charged surface: 249.132	Negative charged surface: 203.938	Volume: 232.75
Hydrophobic surface: 303.385	Hydrophilic surface: 149.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00614103
CHEMBRIDGE-ZINC00434896