MMsINC Database Search


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MMsINC code: MMs00801204

Type: Neutral
Formula: C₂₀H₁₄O₅

SMILES:

O1c2c(C=C(C(Oc3ccccc3\C=C/C(=O)C)=O)C1=O)cccc2

InChI:

InChI=1/C20H14O5/c1-13(21)10-11-14-6-2-4-8-17(14)24-19(22)16-12-15-7-3-5-9-18(15)25-20(16)23/h2-12H,1H3/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.663 kcal/mol

Physical Properties
Molecular Weight: 334.327 g/mol	logS: -5.73918	SlogP: 3.1968	Reactive groups: 1

Topological Properties
Globularity: 0.0630097	Sterimol/B1: 2.36664	Sterimol/B2: 3.63533	Sterimol/B3: 4.14428
Sterimol/B4: 8.4164	Sterimol/L: 16.4295

Surface and Volume Properties
Accessible surface: 580.193	Positive charged surface: 308.239	Negative charged surface: 271.954	Volume: 307.625
Hydrophobic surface: 479.633	Hydrophilic surface: 100.56

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.