MMsINC Database Search


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MMsINC code: MMs02254019

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

Oc1ccc(cc1)C(C(=O)CC)(CC)c1ccc(O)cc1

InChI:

InChI=1/C18H20O3/c1-3-17(21)18(4-2,13-5-9-15(19)10-6-13)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.684 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -3.59594	SlogP: 3.773	Reactive groups: 1

Topological Properties
Globularity: 0.460107	Sterimol/B1: 2.05456	Sterimol/B2: 2.8951	Sterimol/B3: 6.62026
Sterimol/B4: 8.79461	Sterimol/L: 12.8997

Surface and Volume Properties
Accessible surface: 506.755	Positive charged surface: 319.198	Negative charged surface: 187.557	Volume: 283.5
Hydrophobic surface: 347.042	Hydrophilic surface: 159.713

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: no related molecules available.