MMsINC Database Search


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MMsINC code: MMs00006647

Type: Tautomer
Formula: C₁₁H₁₃NO₃

SMILES:

O(C)c1ccccc1NC(=O)CC(=O)C

InChI:

InChI=1/C11H13NO3/c1-8(13)7-11(14)12-9-5-3-4-6-10(9)15-2/h3-6H,7H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2128 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.85798	SlogP: 1.6128	Reactive groups: 1

Topological Properties
Globularity: 0.0277487	Sterimol/B1: 2.3874	Sterimol/B2: 3.07108	Sterimol/B3: 4.61335
Sterimol/B4: 5.31246	Sterimol/L: 13.157

Surface and Volume Properties
Accessible surface: 432.756	Positive charged surface: 294.341	Negative charged surface: 138.416	Volume: 201.125
Hydrophobic surface: 351.111	Hydrophilic surface: 81.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs00006645
ACROSORGANICS-ZINC00296041