MMsINC Database Search


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MMsINC code: MMs00003157

Type: Tautomer
Formula: C₁₁H₁₃NO₃

SMILES:

O(C)c1ccc(NC(=O)CC(=O)C)cc1

InChI:

InChI=1/C11H13NO3/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9/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)=61.21 kcal/mol

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

Topological Properties
Globularity: 0.0232106	Sterimol/B1: 2.44735	Sterimol/B2: 3.05425	Sterimol/B3: 3.8162
Sterimol/B4: 3.95157	Sterimol/L: 15.5356

Surface and Volume Properties
Accessible surface: 432.175	Positive charged surface: 293.044	Negative charged surface: 139.131	Volume: 200.375
Hydrophobic surface: 347.183	Hydrophilic surface: 84.992

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:

MMs00003154
ACROSORGANICS-ZINC00056480