MMsINC Database Search


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MMsINC code: MMs03502932

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

O(CCOCCO)c1ccc(cc1)C(C)c1ccccc1

InChI:

InChI=1/C18H22O3/c1-15(16-5-3-2-4-6-16)17-7-9-18(10-8-17)21-14-13-20-12-11-19/h2-10,15,19H,11-14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3381 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -4.00696	SlogP: 3.2261	Reactive groups: 0

Topological Properties
Globularity: 0.0887096	Sterimol/B1: 2.45076	Sterimol/B2: 3.85315	Sterimol/B3: 4.41732
Sterimol/B4: 7.33475	Sterimol/L: 16.1924

Surface and Volume Properties
Accessible surface: 583.856	Positive charged surface: 408.858	Negative charged surface: 174.998	Volume: 297.25
Hydrophobic surface: 503.394	Hydrophilic surface: 80.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.