MMsINC Database Search


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MMsINC code: MMs02791432

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

OCc1ccccc1-c1ccc(cc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7645 kcal/mol

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

Topological Properties
Globularity: 0.0484486	Sterimol/B1: 2.64539	Sterimol/B2: 3.61106	Sterimol/B3: 4.47406
Sterimol/B4: 5.11853	Sterimol/L: 15.2039

Surface and Volume Properties
Accessible surface: 482.521	Positive charged surface: 304.3	Negative charged surface: 174.577	Volume: 248
Hydrophobic surface: 404.074	Hydrophilic surface: 78.447

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.