MMsINC Database Search


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MMsINC code: MMs02190102

Type: Neutral
Formula: C₂₀H₁₆O₅

SMILES:

O1c2c(ccc(OC(=O)\C=C\c3ccccc3OC)c2)C(=CC1=O)C

InChI:

InChI=1/C20H16O5/c1-13-11-20(22)25-18-12-15(8-9-16(13)18)24-19(21)10-7-14-5-3-4-6-17(14)23-2/h3-12H,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.705 kcal/mol

Physical Properties
Molecular Weight: 336.343 g/mol	logS: -5.77166	SlogP: 3.6363	Reactive groups: 0

Topological Properties
Globularity: 0.0446583	Sterimol/B1: 2.46055	Sterimol/B2: 4.24652	Sterimol/B3: 5.29314
Sterimol/B4: 5.56549	Sterimol/L: 18.5772

Surface and Volume Properties
Accessible surface: 599.908	Positive charged surface: 342.836	Negative charged surface: 257.072	Volume: 314.375
Hydrophobic surface: 491.358	Hydrophilic surface: 108.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.