MMsINC Database Search


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MMsINC code: MMs00083303

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4924 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.45563	SlogP: 2.9561	Reactive groups: 0

Topological Properties
Globularity: 0.018886	Sterimol/B1: 2.05938	Sterimol/B2: 2.5697	Sterimol/B3: 2.84079
Sterimol/B4: 7.47757	Sterimol/L: 15.9925

Surface and Volume Properties
Accessible surface: 501.646	Positive charged surface: 339.848	Negative charged surface: 161.798	Volume: 250.625
Hydrophobic surface: 446.373	Hydrophilic surface: 55.273

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

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Ions/Tautomers related molecules: no related molecules available.