MMsINC Database Search


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MMsINC code: MMs00107872

Type: Tautomer
Formula: C₁₂H₁₅NO₃

SMILES:

O(C)c1ccccc1CNC(=O)CC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0407 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.80202	SlogP: 1.5569	Reactive groups: 1

Topological Properties
Globularity: 0.0691941	Sterimol/B1: 2.51025	Sterimol/B2: 4.04031	Sterimol/B3: 4.71897
Sterimol/B4: 4.85998	Sterimol/L: 14.5853

Surface and Volume Properties
Accessible surface: 463.683	Positive charged surface: 322.693	Negative charged surface: 140.99	Volume: 218.375
Hydrophobic surface: 376.384	Hydrophilic surface: 87.299

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:

MMs00107870
ASINEX-ZINC00283215