MMsINC Database Search


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MMsINC code: MMs02339776

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(CC)c1cc(O)c(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C15H15NO3/c1-2-19-12-8-9-13(14(17)10-12)16-15(18)11-6-4-3-5-7-11/h3-10,17H,2H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6031 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.37051	SlogP: 3.0432	Reactive groups: 0

Topological Properties
Globularity: 0.0143716	Sterimol/B1: 2.51616	Sterimol/B2: 2.64204	Sterimol/B3: 3.26551
Sterimol/B4: 5.41751	Sterimol/L: 17.1308

Surface and Volume Properties
Accessible surface: 507.734	Positive charged surface: 308.481	Negative charged surface: 199.252	Volume: 250.5
Hydrophobic surface: 396.89	Hydrophilic surface: 110.844

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.