MMsINC Database Search


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MMsINC code: MMs02704509

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C(=O)c1ccccc1N)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C16H16N2O3/c1-11-6-2-5-9-14(11)18-15(19)10-21-16(20)12-7-3-4-8-13(12)17/h2-9H,10,17H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3019 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.64439	SlogP: 2.37272	Reactive groups: 0

Topological Properties
Globularity: 0.0146795	Sterimol/B1: 2.1034	Sterimol/B2: 2.21735	Sterimol/B3: 3.29038
Sterimol/B4: 6.61888	Sterimol/L: 16.8649

Surface and Volume Properties
Accessible surface: 539.837	Positive charged surface: 329.518	Negative charged surface: 210.319	Volume: 271.375
Hydrophobic surface: 424.146	Hydrophilic surface: 115.691

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.