MMsINC Database Search


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MMsINC code: MMs02283188

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

Oc1ccc(cc1CCC)-c1cc(CCC)c(O)cc1

InChI:

InChI=1/C18H22O2/c1-3-5-15-11-13(7-9-17(15)19)14-8-10-18(20)16(12-14)6-4-2/h7-12,19-20H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3528 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -5.46918	SlogP: 4.66974	Reactive groups: 0

Topological Properties
Globularity: 0.0422281	Sterimol/B1: 2.51692	Sterimol/B2: 3.66932	Sterimol/B3: 4.06191
Sterimol/B4: 6.02783	Sterimol/L: 16.8928

Surface and Volume Properties
Accessible surface: 550.471	Positive charged surface: 347.532	Negative charged surface: 191.8	Volume: 287.75
Hydrophobic surface: 427.084	Hydrophilic surface: 123.387

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.