MMsINC Database Search


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MMsINC code: MMs02575941

Type: Neutral
Formula: C₂₀H₁₆O₆

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OC(OCC=C)=O)cc2

InChI:

InChI=1/C20H16O6/c1-3-9-23-20(22)26-15-7-8-16-17(11-15)24-12-18(19(16)21)25-14-6-4-5-13(2)10-14/h3-8,10-12H,1,9H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0982 kcal/mol

Physical Properties
Molecular Weight: 352.342 g/mol	logS: -5.69366	SlogP: 4.19192	Reactive groups: 1

Topological Properties
Globularity: 0.04953	Sterimol/B1: 2.26424	Sterimol/B2: 2.84388	Sterimol/B3: 6.16742
Sterimol/B4: 7.01568	Sterimol/L: 19.8369

Surface and Volume Properties
Accessible surface: 628.051	Positive charged surface: 346.148	Negative charged surface: 281.902	Volume: 324.25
Hydrophobic surface: 474.034	Hydrophilic surface: 154.017

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.