MMsINC Database Search


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MMsINC code: MMs00745798

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O(CCCOc1ccc(OCC)cc1)c1ccccc1OC

InChI:

InChI=1/C18H22O4/c1-3-20-15-9-11-16(12-10-15)21-13-6-14-22-18-8-5-4-7-17(18)19-2/h4-5,7-12H,3,6,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2732 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -3.90972	SlogP: 3.9418	Reactive groups: 0

Topological Properties
Globularity: 0.00739788	Sterimol/B1: 2.37921	Sterimol/B2: 2.38558	Sterimol/B3: 3.97299
Sterimol/B4: 6.0833	Sterimol/L: 19.7948

Surface and Volume Properties
Accessible surface: 616.5	Positive charged surface: 433.049	Negative charged surface: 183.451	Volume: 306.75
Hydrophobic surface: 566.66	Hydrophilic surface: 49.84

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.