MMsINC Database Search


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MMsINC code: MMs00745133

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(CCOc1ccccc1OCC)c1ccccc1C(=O)C

InChI:

InChI=1/C18H20O4/c1-3-20-17-10-6-7-11-18(17)22-13-12-21-16-9-5-4-8-15(16)14(2)19/h4-11H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.006 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -3.96984	SlogP: 3.7457	Reactive groups: 0

Topological Properties
Globularity: 0.131589	Sterimol/B1: 2.32422	Sterimol/B2: 2.46464	Sterimol/B3: 6.34253
Sterimol/B4: 8.01286	Sterimol/L: 15.6399

Surface and Volume Properties
Accessible surface: 587.324	Positive charged surface: 385.214	Negative charged surface: 202.11	Volume: 303.5
Hydrophobic surface: 520.695	Hydrophilic surface: 66.629

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.