MMsINC Database Search


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MMsINC code: MMs02471607

Type: Neutral
Formula: C₁₉H₂₀O₃

SMILES:

OC1CC(C(OCC)=O)C(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C19H20O3/c1-2-22-19(21)16-12-17(20)14-10-6-7-11-15(14)18(16)13-8-4-3-5-9-13/h3-11,16-18,20H,2,12H2,1H3/t16-,17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4324 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -3.67586	SlogP: 3.5304	Reactive groups: 0

Topological Properties
Globularity: 0.27998	Sterimol/B1: 2.30887	Sterimol/B2: 2.9845	Sterimol/B3: 4.82827
Sterimol/B4: 7.99091	Sterimol/L: 12.1827

Surface and Volume Properties
Accessible surface: 516.734	Positive charged surface: 337.419	Negative charged surface: 179.315	Volume: 294
Hydrophobic surface: 439.332	Hydrophilic surface: 77.402

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.