MMsINC Database Search


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MMsINC code: MMs02369727

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)c1ncccc1C

InChI:

InChI=1/C15H15NO3/c1-10-5-4-8-16-14(10)15(17)11-6-7-12(18-2)13(9-11)19-3/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.193 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -2.6137	SlogP: 2.63822	Reactive groups: 0

Topological Properties
Globularity: 0.0170266	Sterimol/B1: 2.27695	Sterimol/B2: 2.92175	Sterimol/B3: 3.21621
Sterimol/B4: 6.62417	Sterimol/L: 13.9665

Surface and Volume Properties
Accessible surface: 485.15	Positive charged surface: 356.798	Negative charged surface: 128.352	Volume: 250.5
Hydrophobic surface: 434.19	Hydrophilic surface: 50.96

Pharmacophoric Properties
Hydrogen bond donors: 0	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.