MMsINC Database Search


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MMsINC code: MMs03781218

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

o1c2c(nc1-c1ccc(OC)cc1OC)cc(cc2)C

InChI:

InChI=1/C16H15NO3/c1-10-4-7-14-13(8-10)17-16(20-14)12-6-5-11(18-2)9-15(12)19-3/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7099 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -5.27523	SlogP: 3.82042	Reactive groups: 0

Topological Properties
Globularity: 0.00824025	Sterimol/B1: 2.37702	Sterimol/B2: 2.51252	Sterimol/B3: 2.7724
Sterimol/B4: 6.92931	Sterimol/L: 16.7789

Surface and Volume Properties
Accessible surface: 519.383	Positive charged surface: 367.371	Negative charged surface: 152.013	Volume: 260.375
Hydrophobic surface: 470.688	Hydrophilic surface: 48.695

Pharmacophoric Properties
Hydrogen bond donors: 0	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.