MMsINC Database Search


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MMsINC code: MMs00003113

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

Oc1ccc(cc1)C(C)(C)c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0734 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -3.8078	SlogP: 3.4237	Reactive groups: 0

Topological Properties
Globularity: 0.22146	Sterimol/B1: 2.11827	Sterimol/B2: 2.38817	Sterimol/B3: 4.85568
Sterimol/B4: 5.96679	Sterimol/L: 13.2538

Surface and Volume Properties
Accessible surface: 445.844	Positive charged surface: 273.354	Negative charged surface: 172.49	Volume: 234.125
Hydrophobic surface: 312.259	Hydrophilic surface: 133.585

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.