MMsINC Database Search


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MMsINC code: MMs02288167

Type: Neutral
Formula: C₁₉H₂₀O₃

SMILES:

O1C2C(Cc3c1cccc3)COc1cc(OC(C)C)ccc12

InChI:

InChI=1/C19H20O3/c1-12(2)21-15-7-8-16-18(10-15)20-11-14-9-13-5-3-4-6-17(13)22-19(14)16/h3-8,10,12,14,19H,9,11H2,1-2H3/t14-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1584 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -4.36738	SlogP: 4.25407	Reactive groups: 0

Topological Properties
Globularity: 0.0366586	Sterimol/B1: 2.5272	Sterimol/B2: 4.30346	Sterimol/B3: 4.56471
Sterimol/B4: 5.50836	Sterimol/L: 16.8658

Surface and Volume Properties
Accessible surface: 543.364	Positive charged surface: 362.657	Negative charged surface: 180.707	Volume: 293.75
Hydrophobic surface: 484.676	Hydrophilic surface: 58.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.