MMsINC Database Search


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MMsINC code: MMs02343478

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(C(=O)CC(O)(CCc1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C19H22O3/c1-2-22-18(20)15-19(21,17-11-7-4-8-12-17)14-13-16-9-5-3-6-10-16/h3-12,21H,2,13-15H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3155 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -3.80434	SlogP: 3.77167	Reactive groups: 1

Topological Properties
Globularity: 0.158233	Sterimol/B1: 3.17862	Sterimol/B2: 4.54038	Sterimol/B3: 5.58436
Sterimol/B4: 7.54464	Sterimol/L: 13.7592

Surface and Volume Properties
Accessible surface: 573.935	Positive charged surface: 363.378	Negative charged surface: 210.557	Volume: 308.5
Hydrophobic surface: 501.791	Hydrophilic surface: 72.144

Pharmacophoric Properties
Hydrogen bond donors: 1	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.