MMsINC Database Search


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MMsINC code: MMs03245840

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(c1cc(ccc1)CC(OCC(C)(C)C)=O)c1ccccc1

InChI:

InChI=1/C19H22O3/c1-19(2,3)14-21-18(20)13-15-8-7-11-17(12-15)22-16-9-5-4-6-10-16/h4-12H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2793 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -4.54331	SlogP: 4.61067	Reactive groups: 1

Topological Properties
Globularity: 0.0512871	Sterimol/B1: 3.18762	Sterimol/B2: 3.31387	Sterimol/B3: 3.87311
Sterimol/B4: 4.95749	Sterimol/L: 18.6015

Surface and Volume Properties
Accessible surface: 596.781	Positive charged surface: 382.54	Negative charged surface: 214.241	Volume: 309.625
Hydrophobic surface: 515.207	Hydrophilic surface: 81.574

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.