MMsINC Database Search


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MMsINC code: MMs01737609

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.776 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -6.29628	SlogP: 4.0169	Reactive groups: 0

Topological Properties
Globularity: 0.0334632	Sterimol/B1: 2.1208	Sterimol/B2: 2.80818	Sterimol/B3: 3.97493
Sterimol/B4: 7.81364	Sterimol/L: 19.3323

Surface and Volume Properties
Accessible surface: 606.335	Positive charged surface: 372.386	Negative charged surface: 233.949	Volume: 320.25
Hydrophobic surface: 474.889	Hydrophilic surface: 131.446

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.