MMsINC Database Search


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MMsINC code: MMs00920105

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

o1nc(cc1-c1cc(O)ccc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H16N2O3/c1-12(13-6-3-2-4-7-13)19-18(22)16-11-17(23-20-16)14-8-5-9-15(21)10-14/h2-12,21H,1H3,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3564 kcal/mol

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

Topological Properties
Globularity: 0.0330956	Sterimol/B1: 2.25402	Sterimol/B2: 2.276	Sterimol/B3: 4.98542
Sterimol/B4: 6.27231	Sterimol/L: 18.0713

Surface and Volume Properties
Accessible surface: 572.087	Positive charged surface: 305.306	Negative charged surface: 266.781	Volume: 293.875
Hydrophobic surface: 431.572	Hydrophilic surface: 140.515

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.