MMsINC Database Search


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MMsINC code: MMs00845096

Type: Ionized
Formula: C₁₂H₁₄NO₃-

SMILES:

O=C([O-])c1ccc(NC(=O)CC(C)C)cc1

InChI:

InChI=1/C12H15NO3/c1-8(2)7-11(14)13-10-5-3-9(4-6-10)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0645 kcal/mol

Physical Properties
Molecular Weight: 220.248 g/mol	logS: -3.05639	SlogP: 1.0347	Reactive groups: 0

Topological Properties
Globularity: 0.0365985	Sterimol/B1: 2.44251	Sterimol/B2: 3.34417	Sterimol/B3: 3.90894
Sterimol/B4: 4.19653	Sterimol/L: 15.4839

Surface and Volume Properties
Accessible surface: 449.211	Positive charged surface: 254.932	Negative charged surface: 194.279	Volume: 217.5
Hydrophobic surface: 281.877	Hydrophilic surface: 167.334

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:

MMs00845095
CHEMDIV-ZINC00239153