MMsINC Database Search


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MMsINC code: MMs02821677

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

Oc1c(cccc1C(C)(C)C)-c1ccccc1

InChI:

InChI=1/C16H18O/c1-16(2,3)14-11-7-10-13(15(14)17)12-8-5-4-6-9-12/h4-11,17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4612 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -5.15544	SlogP: 4.3567	Reactive groups: 0

Topological Properties
Globularity: 0.101693	Sterimol/B1: 3.40776	Sterimol/B2: 3.7666	Sterimol/B3: 4.14869
Sterimol/B4: 4.80205	Sterimol/L: 13.6393

Surface and Volume Properties
Accessible surface: 460.779	Positive charged surface: 275.597	Negative charged surface: 181.625	Volume: 247
Hydrophobic surface: 388.8	Hydrophilic surface: 71.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.