MMsINC Database Search


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MMsINC code: MMs02792235

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

OCc1cc(ccc1)-c1ccc(cc1)CCC

InChI:

InChI=1/C16H18O/c1-2-4-13-7-9-15(10-8-13)16-6-3-5-14(11-16)12-17/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)=58.5578 kcal/mol

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

Topological Properties
Globularity: 0.0271263	Sterimol/B1: 2.4628	Sterimol/B2: 3.25536	Sterimol/B3: 3.44155
Sterimol/B4: 5.05185	Sterimol/L: 15.307

Surface and Volume Properties
Accessible surface: 490.027	Positive charged surface: 298.016	Negative charged surface: 181.654	Volume: 246.375
Hydrophobic surface: 403.681	Hydrophilic surface: 86.346

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.