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MMsINC code: MMs01729736

Type: Neutral
Formula: C₂₀H₁₆O₅

SMILES:

O1c2cc(OC(C(O)=O)c3ccccc3)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C20H16O5/c21-19(22)18(12-5-2-1-3-6-12)24-13-9-10-15-14-7-4-8-16(14)20(23)25-17(15)11-13/h1-3,5-6,9-11,18H,4,7-8H2,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.214 kcal/mol

Physical Properties
Molecular Weight: 336.343 g/mol	logS: -5.34565	SlogP: 3.8433	Reactive groups: 0

Topological Properties
Globularity: 0.0510847	Sterimol/B1: 2.76441	Sterimol/B2: 3.66507	Sterimol/B3: 5.20381
Sterimol/B4: 5.52108	Sterimol/L: 17.5055

Surface and Volume Properties
Accessible surface: 568.811	Positive charged surface: 326.804	Negative charged surface: 242.007	Volume: 306.75
Hydrophobic surface: 428.758	Hydrophilic surface: 140.053

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

MMs01729737
IBS-ZINC00091033