MMsINC Database Search


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MMsINC code: MMs02672646

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

Oc1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)N

InChI:

InChI=1/C16H16N2O3/c17-15(20)14(10-11-6-8-13(19)9-7-11)18-16(21)12-4-2-1-3-5-12/h1-9,14,19H,10H2,(H2,17,20)(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.234 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.27699	SlogP: 1.21857	Reactive groups: 0

Topological Properties
Globularity: 0.138059	Sterimol/B1: 3.37899	Sterimol/B2: 3.93912	Sterimol/B3: 4.71133
Sterimol/B4: 7.52028	Sterimol/L: 12.9784

Surface and Volume Properties
Accessible surface: 521.99	Positive charged surface: 292.511	Negative charged surface: 229.478	Volume: 272.375
Hydrophobic surface: 346.639	Hydrophilic surface: 175.351

Pharmacophoric Properties
Hydrogen bond donors: 3	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.