MMsINC Database Search


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MMsINC code: MMs00920137

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

o1nc(cc1-c1cc(O)ccc1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C17H14N2O3/c1-11-5-7-13(8-6-11)18-17(21)15-10-16(22-19-15)12-3-2-4-14(20)9-12/h2-10,20H,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7219 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -4.66129	SlogP: 3.60792	Reactive groups: 0

Topological Properties
Globularity: 0.00817838	Sterimol/B1: 2.53258	Sterimol/B2: 2.62058	Sterimol/B3: 3.58258
Sterimol/B4: 4.4924	Sterimol/L: 18.6707

Surface and Volume Properties
Accessible surface: 549.912	Positive charged surface: 302.491	Negative charged surface: 247.422	Volume: 277.625
Hydrophobic surface: 421.593	Hydrophilic surface: 128.319

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.