MMsINC Database Search


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MMsINC code: MMs00612153

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(C)c1cc(ccc1OC)CC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C18H20O4/c1-4-22-15-8-6-14(7-9-15)16(19)11-13-5-10-17(20-2)18(12-13)21-3/h5-10,12H,4,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1667 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -3.99751	SlogP: 3.52787	Reactive groups: 0

Topological Properties
Globularity: 0.0475384	Sterimol/B1: 2.71242	Sterimol/B2: 3.93043	Sterimol/B3: 4.58878
Sterimol/B4: 5.59056	Sterimol/L: 19.2278

Surface and Volume Properties
Accessible surface: 582.788	Positive charged surface: 418.838	Negative charged surface: 163.95	Volume: 301.75
Hydrophobic surface: 507.015	Hydrophilic surface: 75.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.