MMsINC Database Search


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MMsINC code: MMs03297772

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C)c1cc(OC)ccc1C(=O)CCc1ccccc1

InChI:

InChI=1/C17H18O3/c1-19-14-9-10-15(17(12-14)20-2)16(18)11-8-13-6-4-3-5-7-13/h3-7,9-10,12H,8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9249 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.50184	SlogP: 3.51927	Reactive groups: 0

Topological Properties
Globularity: 0.0516826	Sterimol/B1: 1.969	Sterimol/B2: 3.6161	Sterimol/B3: 3.61926
Sterimol/B4: 8.72154	Sterimol/L: 15.9004

Surface and Volume Properties
Accessible surface: 541.191	Positive charged surface: 377.398	Negative charged surface: 163.793	Volume: 276.25
Hydrophobic surface: 499.829	Hydrophilic surface: 41.362

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.