MMsINC Database Search


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MMsINC code: MMs03460977

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

o1c2c(cc(OC\C=C/c3ccccc3)cc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C21H20O4/c1-3-23-21(22)20-15(2)25-19-12-11-17(14-18(19)20)24-13-7-10-16-8-5-4-6-9-16/h4-12,14H,3,13H2,1-2H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8632 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -6.17664	SlogP: 5.01012	Reactive groups: 0

Topological Properties
Globularity: 0.0426139	Sterimol/B1: 2.30923	Sterimol/B2: 2.81116	Sterimol/B3: 4.32559
Sterimol/B4: 7.96135	Sterimol/L: 17.5951

Surface and Volume Properties
Accessible surface: 633.834	Positive charged surface: 367.183	Negative charged surface: 260.719	Volume: 332.75
Hydrophobic surface: 540.835	Hydrophilic surface: 92.999

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

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.