MMsINC Database Search


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MMsINC code: MMs02632905

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)C)cc1O)cc(cc2)C

InChI:

InChI=1/C16H14N2O3/c1-9-3-6-15-13(7-9)18-16(21-15)12-5-4-11(8-14(12)20)17-10(2)19/h3-8,20H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5068 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -5.02197	SlogP: 3.46722	Reactive groups: 0

Topological Properties
Globularity: 0.00773808	Sterimol/B1: 2.3477	Sterimol/B2: 2.46881	Sterimol/B3: 2.66687
Sterimol/B4: 5.68446	Sterimol/L: 17.8191

Surface and Volume Properties
Accessible surface: 527.459	Positive charged surface: 321.506	Negative charged surface: 205.953	Volume: 263.5
Hydrophobic surface: 399.669	Hydrophilic surface: 127.79

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.