MMsINC Database Search


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MMsINC code: MMs02255820

Type: Neutral
Formula: C₁₉H₂₀O₂

SMILES:

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

InChI:

InChI=1/C19H20O2/c1-3-17(20)14(2)18(15-10-6-4-7-11-15)19(21)16-12-8-5-9-13-16/h4-14,18H,3H2,1-2H3/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2355 kcal/mol

Physical Properties
Molecular Weight: 280.367 g/mol	logS: -4.01789	SlogP: 4.2683	Reactive groups: 1

Topological Properties
Globularity: 0.172076	Sterimol/B1: 3.05238	Sterimol/B2: 4.30406	Sterimol/B3: 5.07676
Sterimol/B4: 6.77023	Sterimol/L: 14.8925

Surface and Volume Properties
Accessible surface: 526.096	Positive charged surface: 308.256	Negative charged surface: 217.839	Volume: 294.5
Hydrophobic surface: 455.615	Hydrophilic surface: 70.481

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

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.