MMsINC Database Search


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MMsINC code: MMs00697068

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(C(C(OCCC)=O)C)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H22O3/c1-4-13-21-19(20)15(3)22-18-11-9-17(10-12-18)16-7-5-14(2)6-8-16/h5-12,15H,4,13H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5823 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.59992	SlogP: 4.38252	Reactive groups: 0

Topological Properties
Globularity: 0.0290929	Sterimol/B1: 2.4706	Sterimol/B2: 3.56063	Sterimol/B3: 4.98384
Sterimol/B4: 5.13728	Sterimol/L: 20.7797

Surface and Volume Properties
Accessible surface: 600.505	Positive charged surface: 364.016	Negative charged surface: 227.255	Volume: 309.75
Hydrophobic surface: 516.829	Hydrophilic surface: 83.676

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.