MMsINC Database Search


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MMsINC code: MMs00141076

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

o1nc(cc1-c1ccccc1)C(=O)Nc1cc(ccc1O)C

InChI:

InChI=1/C17H14N2O3/c1-11-7-8-15(20)13(9-11)18-17(21)14-10-16(22-19-14)12-5-3-2-4-6-12/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)=91.3346 kcal/mol

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

Topological Properties
Globularity: 0.0129021	Sterimol/B1: 2.18103	Sterimol/B2: 2.51913	Sterimol/B3: 2.94929
Sterimol/B4: 7.06827	Sterimol/L: 17.754

Surface and Volume Properties
Accessible surface: 538.872	Positive charged surface: 300.947	Negative charged surface: 237.925	Volume: 276
Hydrophobic surface: 420.327	Hydrophilic surface: 118.545

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.