MMsINC Database Search


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MMsINC code: MMs00123561

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O(CC(=O)Nc1nccc(c1)C)c1cc(OC)ccc1

InChI:

InChI=1/C15H16N2O3/c1-11-6-7-16-14(8-11)17-15(18)10-20-13-5-3-4-12(9-13)19-2/h3-9H,10H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3632 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.00911	SlogP: 2.41612	Reactive groups: 0

Topological Properties
Globularity: 0.00574598	Sterimol/B1: 2.53195	Sterimol/B2: 2.61842	Sterimol/B3: 3.41618
Sterimol/B4: 5.46257	Sterimol/L: 18.9004

Surface and Volume Properties
Accessible surface: 533.183	Positive charged surface: 372.553	Negative charged surface: 160.631	Volume: 264.625
Hydrophobic surface: 450.669	Hydrophilic surface: 82.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.