MMsINC Database Search


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MMsINC code: MMs00629241

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(CC(=O)Nc1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.418 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.64114	SlogP: 2.6625	Reactive groups: 0

Topological Properties
Globularity: 0.0128714	Sterimol/B1: 2.58106	Sterimol/B2: 2.92038	Sterimol/B3: 3.56922
Sterimol/B4: 4.00506	Sterimol/L: 19.613

Surface and Volume Properties
Accessible surface: 549.416	Positive charged surface: 327.113	Negative charged surface: 222.303	Volume: 274.75
Hydrophobic surface: 443.449	Hydrophilic surface: 105.967

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.