MMsINC Database Search


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MMsINC code: MMs00740034

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

O(CCCOc1cc(cc(c1)C)C)c1ccccc1OC

InChI:

InChI=1/C18H22O3/c1-14-11-15(2)13-16(12-14)20-9-6-10-21-18-8-5-4-7-17(18)19-3/h4-5,7-8,11-13H,6,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0298 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -4.47997	SlogP: 4.15994	Reactive groups: 0

Topological Properties
Globularity: 0.00916371	Sterimol/B1: 2.21728	Sterimol/B2: 2.51288	Sterimol/B3: 2.52076
Sterimol/B4: 7.57902	Sterimol/L: 17.913

Surface and Volume Properties
Accessible surface: 599.543	Positive charged surface: 414.932	Negative charged surface: 184.611	Volume: 302.375
Hydrophobic surface: 579.749	Hydrophilic surface: 19.794

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.