MMsINC Database Search


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MMsINC code: MMs00745801

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

O(CCOc1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C16H18O3/c1-13-3-5-15(6-4-13)18-11-12-19-16-9-7-14(17-2)8-10-16/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5295 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -3.80428	SlogP: 3.46142	Reactive groups: 0

Topological Properties
Globularity: 0.0294914	Sterimol/B1: 3.07857	Sterimol/B2: 3.14953	Sterimol/B3: 3.61744
Sterimol/B4: 3.93255	Sterimol/L: 18.9299

Surface and Volume Properties
Accessible surface: 538.336	Positive charged surface: 362.579	Negative charged surface: 175.756	Volume: 264.25
Hydrophobic surface: 518.26	Hydrophilic surface: 20.076

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.