MMsINC Database Search


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MMsINC code: MMs02249786

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

OC(C(CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H18O/c1-2-15(13-9-5-3-6-10-13)16(17)14-11-7-4-8-12-14/h3-12,15-17H,2H2,1H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.289 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -3.70226	SlogP: 4.0093	Reactive groups: 0

Topological Properties
Globularity: 0.159419	Sterimol/B1: 2.4042	Sterimol/B2: 2.55617	Sterimol/B3: 5.37475
Sterimol/B4: 6.1303	Sterimol/L: 14.2124

Surface and Volume Properties
Accessible surface: 455.684	Positive charged surface: 269.507	Negative charged surface: 186.177	Volume: 245.75
Hydrophobic surface: 408.702	Hydrophilic surface: 46.982

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.