MMsINC Database Search


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MMsINC code: MMs02217199

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C)c1ccc(cc1)C(=O)CCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8524 kcal/mol

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

Topological Properties
Globularity: 0.0467557	Sterimol/B1: 2.50893	Sterimol/B2: 2.95457	Sterimol/B3: 4.55528
Sterimol/B4: 6.36356	Sterimol/L: 17.6731

Surface and Volume Properties
Accessible surface: 542.217	Positive charged surface: 371.286	Negative charged surface: 170.931	Volume: 273.875
Hydrophobic surface: 487.767	Hydrophilic surface: 54.45

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.