MMsINC Database Search


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MMsINC code: MMs02596378

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(CC(OC(CC)C)=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H20O3/c1-3-14(2)21-18(19)13-20-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1771 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -5.126	SlogP: 4.0741	Reactive groups: 1

Topological Properties
Globularity: 0.0325626	Sterimol/B1: 2.22545	Sterimol/B2: 2.72827	Sterimol/B3: 5.338
Sterimol/B4: 5.62678	Sterimol/L: 18.8858

Surface and Volume Properties
Accessible surface: 572.158	Positive charged surface: 331.808	Negative charged surface: 228.622	Volume: 292.125
Hydrophobic surface: 491.827	Hydrophilic surface: 80.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.