MMsINC Database Search


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MMsINC code: MMs03262291

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

OC(c1ccc(cc1)C)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C16H15NO/c1-11-6-8-12(9-7-11)16(18)15-10-13-4-2-3-5-14(13)17-15/h2-10,16-18H,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9623 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.84054	SlogP: 3.65352	Reactive groups: 0

Topological Properties
Globularity: 0.152125	Sterimol/B1: 2.38991	Sterimol/B2: 3.39592	Sterimol/B3: 4.63518
Sterimol/B4: 5.75554	Sterimol/L: 14.0844

Surface and Volume Properties
Accessible surface: 479.127	Positive charged surface: 258.609	Negative charged surface: 213.593	Volume: 244.375
Hydrophobic surface: 423.971	Hydrophilic surface: 55.156

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.