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MMsINC code: MMs01737084

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(ccc(OC(C(O)=O)c3ccccc3)c2C)C(=CC1=O)CC

InChI:

InChI=1/C20H18O5/c1-3-13-11-17(21)25-18-12(2)16(10-9-15(13)18)24-19(20(22)23)14-7-5-4-6-8-14/h4-11,19H,3H2,1-2H3,(H,22,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.885 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.59121	SlogP: 4.00762	Reactive groups: 0

Topological Properties
Globularity: 0.0765221	Sterimol/B1: 2.37743	Sterimol/B2: 2.46546	Sterimol/B3: 5.64104
Sterimol/B4: 7.12973	Sterimol/L: 16.0283

Surface and Volume Properties
Accessible surface: 582.812	Positive charged surface: 331.53	Negative charged surface: 251.282	Volume: 317.875
Hydrophobic surface: 419.481	Hydrophilic surface: 163.331

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01737085
IBS-ZINC00487403