MMsINC Database Search


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MMsINC code: MMs02663372

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(C(=O)c1ccccc1C)c1cc(C(C)(C)C)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.253 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -5.31704	SlogP: 4.21732	Reactive groups: 0

Topological Properties
Globularity: 0.116865	Sterimol/B1: 2.30952	Sterimol/B2: 3.90124	Sterimol/B3: 5.23546
Sterimol/B4: 5.86629	Sterimol/L: 15.4176

Surface and Volume Properties
Accessible surface: 534.67	Positive charged surface: 326.801	Negative charged surface: 207.868	Volume: 288.75
Hydrophobic surface: 434.934	Hydrophilic surface: 99.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.