MMsINC Database Search


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MMsINC code: MMs01748093

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O(C(C)C)c1ccc(cc1)C1(CCCC1)C(O)=O

InChI:

InChI=1/C15H20O3/c1-11(2)18-13-7-5-12(6-8-13)15(14(16)17)9-3-4-10-15/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5411 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -3.45249	SlogP: 3.3702	Reactive groups: 0

Topological Properties
Globularity: 0.0791748	Sterimol/B1: 2.92429	Sterimol/B2: 3.36242	Sterimol/B3: 4.05704
Sterimol/B4: 5.76189	Sterimol/L: 14.1316

Surface and Volume Properties
Accessible surface: 483.353	Positive charged surface: 317.045	Negative charged surface: 166.309	Volume: 253.25
Hydrophobic surface: 366.162	Hydrophilic surface: 117.191

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01748094
IBS-ZINC00531994