MMsINC Database Search


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MMsINC code: MMs01737651

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(ccc(OCC(=O)c3cc(OC)ccc3)c2)C(=CC1=O)CC

InChI:

InChI=1/C20H18O5/c1-3-13-10-20(22)25-19-11-16(7-8-17(13)19)24-12-18(21)14-5-4-6-15(9-14)23-2/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.774 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.81663	SlogP: 3.6693	Reactive groups: 0

Topological Properties
Globularity: 0.0109319	Sterimol/B1: 2.11104	Sterimol/B2: 2.53753	Sterimol/B3: 3.47211
Sterimol/B4: 7.02698	Sterimol/L: 19.5446

Surface and Volume Properties
Accessible surface: 594.316	Positive charged surface: 360.632	Negative charged surface: 233.684	Volume: 318.125
Hydrophobic surface: 452.758	Hydrophilic surface: 141.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.