MMsINC Database Search


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MMsINC code: MMs02572163

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1C=C(Oc2ccccc2CC)C(=O)c2c1cc(OCC=C)cc2

InChI:

InChI=1/C20H18O4/c1-3-11-22-15-9-10-16-18(12-15)23-13-19(20(16)21)24-17-8-6-5-7-14(17)4-2/h3,5-10,12-13H,1,4,11H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3724 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.52283	SlogP: 4.30927	Reactive groups: 1

Topological Properties
Globularity: 0.0546194	Sterimol/B1: 2.39373	Sterimol/B2: 3.18736	Sterimol/B3: 4.30858
Sterimol/B4: 7.16771	Sterimol/L: 18.6734

Surface and Volume Properties
Accessible surface: 589.213	Positive charged surface: 335.513	Negative charged surface: 253.7	Volume: 314.25
Hydrophobic surface: 464.061	Hydrophilic surface: 125.152

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.