MMsINC Database Search


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MMsINC code: MMs02196327

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

Oc1ccccc1C(C)(C)c1ccc(O)cc1

InChI:

InChI=1/C15H16O2/c1-15(2,11-7-9-12(16)10-8-11)13-5-3-4-6-14(13)17/h3-10,16-17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2879 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -3.49435	SlogP: 3.4237	Reactive groups: 0

Topological Properties
Globularity: 0.269701	Sterimol/B1: 2.18647	Sterimol/B2: 2.39431	Sterimol/B3: 4.97382
Sterimol/B4: 5.98321	Sterimol/L: 12.3919

Surface and Volume Properties
Accessible surface: 433.888	Positive charged surface: 261.375	Negative charged surface: 172.514	Volume: 232.375
Hydrophobic surface: 327.716	Hydrophilic surface: 106.172

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.