MMsINC Database Search


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MMsINC code: MMs00739995

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O(CCCOc1cc(OC)ccc1)c1cc(ccc1)C

InChI:

InChI=1/C17H20O3/c1-14-6-3-8-16(12-14)19-10-5-11-20-17-9-4-7-15(13-17)18-2/h3-4,6-9,12-13H,5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5777 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -4.00605	SlogP: 3.85152	Reactive groups: 0

Topological Properties
Globularity: 0.00723099	Sterimol/B1: 2.37898	Sterimol/B2: 2.51241	Sterimol/B3: 2.67419
Sterimol/B4: 5.43515	Sterimol/L: 20.2607

Surface and Volume Properties
Accessible surface: 573.557	Positive charged surface: 385.701	Negative charged surface: 187.856	Volume: 281.625
Hydrophobic surface: 549.542	Hydrophilic surface: 24.015

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.