MMsINC Database Search


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MMsINC code: MMs02792572

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

OCc1ccc(cc1)-c1ccc(cc1)CCC

InChI:

InChI=1/C16H18O/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h4-11,17H,2-3,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0901 kcal/mol

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

Topological Properties
Globularity: 0.0281292	Sterimol/B1: 2.5688	Sterimol/B2: 3.32031	Sterimol/B3: 3.62624
Sterimol/B4: 3.6283	Sterimol/L: 16.7592

Surface and Volume Properties
Accessible surface: 491.211	Positive charged surface: 299.073	Negative charged surface: 181.781	Volume: 249.5
Hydrophobic surface: 404.238	Hydrophilic surface: 86.973

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.