MMsINC Database Search


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MMsINC code: MMs02792334

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

OCc1ccc(cc1)-c1cc(ccc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9952 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -5.08664	SlogP: 4.06477	Reactive groups: 0

Topological Properties
Globularity: 0.0281317	Sterimol/B1: 2.32907	Sterimol/B2: 2.43261	Sterimol/B3: 3.13687
Sterimol/B4: 7.18384	Sterimol/L: 15.6871

Surface and Volume Properties
Accessible surface: 489.757	Positive charged surface: 297.37	Negative charged surface: 182.029	Volume: 248.125
Hydrophobic surface: 403.41	Hydrophilic surface: 86.347

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.