MMsINC Database Search


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MMsINC code: MMs00604791

Type: Neutral
Formula: C₂₁H₂₀O₃

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(OC(C)c1ccccc1)c2C

InChI:

InChI=1/C21H20O3/c1-13-19(23-14(2)15-7-4-3-5-8-15)12-11-17-16-9-6-10-18(16)21(22)24-20(13)17/h3-5,7-8,11-12,14H,6,9-10H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2653 kcal/mol

Physical Properties
Molecular Weight: 320.388 g/mol	logS: -5.83749	SlogP: 5.08702	Reactive groups: 0

Topological Properties
Globularity: 0.0495614	Sterimol/B1: 2.1815	Sterimol/B2: 3.67103	Sterimol/B3: 3.80847
Sterimol/B4: 6.57023	Sterimol/L: 17.2384

Surface and Volume Properties
Accessible surface: 577.579	Positive charged surface: 355.092	Negative charged surface: 222.486	Volume: 317.625
Hydrophobic surface: 502.17	Hydrophilic surface: 75.409

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.