MMsINC Database Search


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MMsINC code: MMs03496247

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(Cc1ccccc1)c1cc(ccc1)CC(COC(=O)C)C

InChI:

InChI=1/C19H22O3/c1-15(13-21-16(2)20)11-18-9-6-10-19(12-18)22-14-17-7-4-3-5-8-17/h3-10,12,15H,11,13-14H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1418 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -4.05726	SlogP: 4.27367	Reactive groups: 0

Topological Properties
Globularity: 0.0553231	Sterimol/B1: 2.4907	Sterimol/B2: 4.33758	Sterimol/B3: 4.54602
Sterimol/B4: 6.27007	Sterimol/L: 18.5601

Surface and Volume Properties
Accessible surface: 607.919	Positive charged surface: 371.37	Negative charged surface: 236.548	Volume: 310.625
Hydrophobic surface: 534.676	Hydrophilic surface: 73.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.