MMsINC Database Search


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MMsINC code: MMs02663386

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(C(=O)Cc1ccccc1)c1cc(C(C)(C)C)c(O)cc1

InChI:

InChI=1/C18H20O3/c1-18(2,3)15-12-14(9-10-16(15)19)21-17(20)11-13-7-5-4-6-8-13/h4-10,12,19H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4396 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -4.90459	SlogP: 3.83777	Reactive groups: 0

Topological Properties
Globularity: 0.0858926	Sterimol/B1: 2.16301	Sterimol/B2: 3.33113	Sterimol/B3: 4.06571
Sterimol/B4: 6.98574	Sterimol/L: 15.8438

Surface and Volume Properties
Accessible surface: 543.039	Positive charged surface: 336.484	Negative charged surface: 206.555	Volume: 290.375
Hydrophobic surface: 436.048	Hydrophilic surface: 106.991

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.