MMsINC Database Search


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MMsINC code: MMs00778317

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O(CCCOc1ccc(OC)cc1)c1ccc(cc1OC)C

InChI:

InChI=1/C18H22O4/c1-14-5-10-17(18(13-14)20-3)22-12-4-11-21-16-8-6-15(19-2)7-9-16/h5-10,13H,4,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9606 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -4.05643	SlogP: 3.86012	Reactive groups: 0

Topological Properties
Globularity: 0.00802091	Sterimol/B1: 2.37752	Sterimol/B2: 2.41996	Sterimol/B3: 2.51216
Sterimol/B4: 7.51032	Sterimol/L: 19.5554

Surface and Volume Properties
Accessible surface: 612.578	Positive charged surface: 446.536	Negative charged surface: 166.041	Volume: 306
Hydrophobic surface: 581.682	Hydrophilic surface: 30.896

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.