MMsINC Database Search


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MMsINC code: MMs00227061

Type: Neutral
Formula: C₁₆H₂₂O

SMILES:

Oc1ccccc1C1C2CC(C1)C(C)(C)C2C

InChI:

InChI=1/C16H22O/c1-10-13-8-11(16(10,2)3)9-14(13)12-6-4-5-7-15(12)17/h4-7,10-11,13-14,17H,8-9H2,1-3H3/t10-,11+,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.489 kcal/mol

Physical Properties
Molecular Weight: 230.351 g/mol	logS: -5.6163	SlogP: 4.1779	Reactive groups: 0

Topological Properties
Globularity: 0.192845	Sterimol/B1: 2.08403	Sterimol/B2: 3.07238	Sterimol/B3: 5.07253
Sterimol/B4: 5.62338	Sterimol/L: 12.992

Surface and Volume Properties
Accessible surface: 446.893	Positive charged surface: 291.712	Negative charged surface: 155.181	Volume: 248.75
Hydrophobic surface: 356.239	Hydrophilic surface: 90.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.