MMsINC Database Search


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MMsINC code: MMs00591845

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

o1cccc1CNC(=O)COc1ccc(OCC)cc1

InChI:

InChI=1/C15H17NO4/c1-2-18-12-5-7-13(8-6-12)20-11-15(17)16-10-14-4-3-9-19-14/h3-9H,2,10-11H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3178 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -3.50489	SlogP: 2.6399	Reactive groups: 0

Topological Properties
Globularity: 0.0193438	Sterimol/B1: 2.55538	Sterimol/B2: 3.05673	Sterimol/B3: 3.44592
Sterimol/B4: 6.26369	Sterimol/L: 18.3966

Surface and Volume Properties
Accessible surface: 558.153	Positive charged surface: 339.998	Negative charged surface: 218.155	Volume: 266.875
Hydrophobic surface: 447.086	Hydrophilic surface: 111.067

Pharmacophoric Properties
Hydrogen bond donors: 1	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.