MMsINC Database Search


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MMsINC code: MMs00289699

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O1CCOc2cc(NC(=O)CC)c(cc12)C(=O)C

InChI:

InChI=1/C13H15NO4/c1-3-13(16)14-10-7-12-11(17-4-5-18-12)6-9(10)8(2)15/h6-7H,3-5H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2888 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.35797	SlogP: 2.0089	Reactive groups: 0

Topological Properties
Globularity: 0.041585	Sterimol/B1: 2.60351	Sterimol/B2: 3.11907	Sterimol/B3: 3.38109
Sterimol/B4: 7.92017	Sterimol/L: 14.1339

Surface and Volume Properties
Accessible surface: 470.048	Positive charged surface: 334.407	Negative charged surface: 135.641	Volume: 232.75
Hydrophobic surface: 363.068	Hydrophilic surface: 106.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.