MMsINC Database Search


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MMsINC code: MMs00851394

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O=C1N(C(=O)C2C1CC=CC2)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H15NO3/c1-10(18)11-6-8-12(9-7-11)17-15(19)13-4-2-3-5-14(13)16(17)20/h2-3,6-9,13-14H,4-5H2,1H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7034 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -2.26086	SlogP: 2.3448	Reactive groups: 0

Topological Properties
Globularity: 0.0191297	Sterimol/B1: 2.85977	Sterimol/B2: 2.96964	Sterimol/B3: 3.28761
Sterimol/B4: 4.84719	Sterimol/L: 16.0493

Surface and Volume Properties
Accessible surface: 474.39	Positive charged surface: 273.676	Negative charged surface: 200.714	Volume: 254
Hydrophobic surface: 343.473	Hydrophilic surface: 130.917

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.