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MMsINC code: MMs01737085

Type: Ionized
Formula: C₂₀H₁₇O₅-

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)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8714 kcal/mol

Physical Properties
Molecular Weight: 337.351 g/mol	logS: -5.85166	SlogP: 2.67292	Reactive groups: 0

Topological Properties
Globularity: 0.0525559	Sterimol/B1: 2.30314	Sterimol/B2: 2.49427	Sterimol/B3: 5.63772
Sterimol/B4: 7.32672	Sterimol/L: 16.3292

Surface and Volume Properties
Accessible surface: 575.19	Positive charged surface: 309.449	Negative charged surface: 265.741	Volume: 320.375
Hydrophobic surface: 419.751	Hydrophilic surface: 155.439

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01737084
IBS-ZINC00487403