MMsINC Database Search


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MMsINC code: MMs02256172

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

OCCc1ccc(cc1)-c1ccc(cc1)CCO

InChI:

InChI=1/C16H18O2/c17-11-9-13-1-5-15(6-2-13)16-7-3-14(4-8-16)10-12-18/h1-8,17-18H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0818 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.47624	SlogP: 2.42314	Reactive groups: 0

Topological Properties
Globularity: 0.0432063	Sterimol/B1: 2.09792	Sterimol/B2: 2.42789	Sterimol/B3: 3.63407
Sterimol/B4: 4.82711	Sterimol/L: 17.4704

Surface and Volume Properties
Accessible surface: 502.743	Positive charged surface: 316.937	Negative charged surface: 174.735	Volume: 252.75
Hydrophobic surface: 395.392	Hydrophilic surface: 107.351

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.