MMsINC Database Search


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MMsINC code: MMs02177480

Type: Neutral
Formula: C₁₉H₂₀O₃

SMILES:

O1CCCC(=C1c1ccc(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C19H20O3/c1-20-16-9-5-14(6-10-16)18-4-3-13-22-19(18)15-7-11-17(21-2)12-8-15/h5-12H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8934 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -4.06145	SlogP: 4.3825	Reactive groups: 0

Topological Properties
Globularity: 0.130383	Sterimol/B1: 2.46721	Sterimol/B2: 3.27226	Sterimol/B3: 4.00696
Sterimol/B4: 11.3739	Sterimol/L: 13.8833

Surface and Volume Properties
Accessible surface: 544.737	Positive charged surface: 423.342	Negative charged surface: 121.395	Volume: 299.125
Hydrophobic surface: 518.095	Hydrophilic surface: 26.642

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.