MMsINC Database Search


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MMsINC code: MMs02792248

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

OCc1cc(ccc1)-c1cc(ccc1)CCC

InChI:

InChI=1/C16H18O/c1-2-5-13-6-3-8-15(10-13)16-9-4-7-14(11-16)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)=58.4439 kcal/mol

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

Topological Properties
Globularity: 0.0354122	Sterimol/B1: 2.6847	Sterimol/B2: 3.27836	Sterimol/B3: 3.82318
Sterimol/B4: 6.32733	Sterimol/L: 15.248

Surface and Volume Properties
Accessible surface: 490.022	Positive charged surface: 298.059	Negative charged surface: 181.606	Volume: 248.25
Hydrophobic surface: 403.049	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.