MMsINC Database Search


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MMsINC code: MMs01875141

Type: Neutral
Formula: C₁₉H₂₆O₃

SMILES:

O1CC2(CO)C(C(C1c1ccc(OC)cc1)C(=CC2C)C)C

InChI:

InChI=1/C19H26O3/c1-12-9-13(2)19(10-20)11-22-18(17(12)14(19)3)15-5-7-16(21-4)8-6-15/h5-9,13-14,17-18,20H,10-11H2,1-4H3/t13-,14-,17+,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.091 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -3.30432	SlogP: 3.689	Reactive groups: 0

Topological Properties
Globularity: 0.202797	Sterimol/B1: 3.30943	Sterimol/B2: 4.02343	Sterimol/B3: 5.27529
Sterimol/B4: 6.74628	Sterimol/L: 14.5835

Surface and Volume Properties
Accessible surface: 520.2	Positive charged surface: 381.813	Negative charged surface: 138.388	Volume: 307.375
Hydrophobic surface: 420.179	Hydrophilic surface: 100.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.