MMsINC Database Search


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MMsINC code: MMs00920299

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H16N2O3/c1-12(13-7-3-2-4-8-13)19-18(22)15-11-17(23-20-15)14-9-5-6-10-16(14)21/h2-12,21H,1H3,(H,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2777 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.45862	SlogP: 3.6337	Reactive groups: 0

Topological Properties
Globularity: 0.0338143	Sterimol/B1: 2.2296	Sterimol/B2: 2.48715	Sterimol/B3: 4.16973
Sterimol/B4: 6.542	Sterimol/L: 18.0504

Surface and Volume Properties
Accessible surface: 568.759	Positive charged surface: 309.968	Negative charged surface: 258.791	Volume: 298.375
Hydrophobic surface: 436.097	Hydrophilic surface: 132.662

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.