MMsINC Database Search


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MMsINC code: MMs02169652

Type: Neutral
Formula: C₂₀H₂₀O₅

SMILES:

O1c2c(cc(OCCCCC(OCC)=O)cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C20H20O5/c1-2-23-19(21)9-5-6-12-24-14-10-11-18-16(13-14)20(22)15-7-3-4-8-17(15)25-18/h3-4,7-8,10-11,13H,2,5-6,9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6016 kcal/mol

Physical Properties
Molecular Weight: 340.375 g/mol	logS: -5.07786	SlogP: 4.1355	Reactive groups: 1

Topological Properties
Globularity: 0.00755762	Sterimol/B1: 2.38679	Sterimol/B2: 2.69414	Sterimol/B3: 4.16729
Sterimol/B4: 4.33288	Sterimol/L: 22.9395

Surface and Volume Properties
Accessible surface: 641.735	Positive charged surface: 414.285	Negative charged surface: 227.45	Volume: 327.25
Hydrophobic surface: 533.741	Hydrophilic surface: 107.994

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.