MMsINC Database Search


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MMsINC code: MMs02990336

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cc(C)c(O)cc1

InChI:

InChI=1/C15H15NO3/c1-10-9-12(5-8-14(10)17)16-15(18)11-3-6-13(19-2)7-4-11/h3-9,17H,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6994 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.20377	SlogP: 2.96152	Reactive groups: 0

Topological Properties
Globularity: 0.0173655	Sterimol/B1: 2.14153	Sterimol/B2: 2.17037	Sterimol/B3: 3.23239
Sterimol/B4: 6.09851	Sterimol/L: 16.6543

Surface and Volume Properties
Accessible surface: 494.809	Positive charged surface: 317.708	Negative charged surface: 177.101	Volume: 249.5
Hydrophobic surface: 403.482	Hydrophilic surface: 91.327

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.