MMsINC Database Search


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MMsINC code: MMs01124060

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O1c2cc(C(=O)C)c(NC(=O)C(C)C)cc2OC1

InChI:

InChI=1/C13H15NO4/c1-7(2)13(16)14-10-5-12-11(17-6-18-12)4-9(10)8(3)15/h4-5,7H,6H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4366 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.26524	SlogP: 2.2124	Reactive groups: 0

Topological Properties
Globularity: 0.0380525	Sterimol/B1: 2.55176	Sterimol/B2: 3.31428	Sterimol/B3: 4.84911
Sterimol/B4: 5.54486	Sterimol/L: 13.0944

Surface and Volume Properties
Accessible surface: 464.98	Positive charged surface: 309.353	Negative charged surface: 155.627	Volume: 232.125
Hydrophobic surface: 314.962	Hydrophilic surface: 150.018

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.