MMsINC Database Search


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MMsINC code: MMs02630758

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

Oc1cc(ccc1)C(C)(C)c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4796 kcal/mol

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

Topological Properties
Globularity: 0.271711	Sterimol/B1: 2.11793	Sterimol/B2: 3.13315	Sterimol/B3: 4.58863
Sterimol/B4: 7.01093	Sterimol/L: 12.5078

Surface and Volume Properties
Accessible surface: 446.125	Positive charged surface: 272.174	Negative charged surface: 173.951	Volume: 231.875
Hydrophobic surface: 312.904	Hydrophilic surface: 133.221

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.