MMsINC Database Search


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MMsINC code: MMs02346556

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

Oc1c(cc(cc1C)-c1cc(CC)c(O)c(c1)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1715 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -4.75968	SlogP: 4.50638	Reactive groups: 0

Topological Properties
Globularity: 0.0500814	Sterimol/B1: 2.05439	Sterimol/B2: 3.43459	Sterimol/B3: 3.66359
Sterimol/B4: 7.274	Sterimol/L: 13.4707

Surface and Volume Properties
Accessible surface: 544.696	Positive charged surface: 339.645	Negative charged surface: 192.566	Volume: 287.375
Hydrophobic surface: 435.74	Hydrophilic surface: 108.956

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.