MMsINC Database Search


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MMsINC code: MMs00844446

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

Oc1ccc(cc1)C1(CCCCC1)c1ccc(O)cc1

InChI:

InChI=1/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6883 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.25142	SlogP: 4.348	Reactive groups: 0

Topological Properties
Globularity: 0.276136	Sterimol/B1: 2.57128	Sterimol/B2: 4.80114	Sterimol/B3: 4.9841
Sterimol/B4: 6.36269	Sterimol/L: 12.1876

Surface and Volume Properties
Accessible surface: 490.181	Positive charged surface: 322.631	Negative charged surface: 167.55	Volume: 272
Hydrophobic surface: 387.634	Hydrophilic surface: 102.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.