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MMsINC code: MMs02568330

Type: Neutral
Formula: C₂₀H₁₆O₅

SMILES:

O1c2cc(OCc3ccc(cc3)C(O)=O)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C20H16O5/c21-19(22)13-6-4-12(5-7-13)11-24-14-8-9-16-15-2-1-3-17(15)20(23)25-18(16)10-14/h4-10H,1-3,11H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2535 kcal/mol

Physical Properties
Molecular Weight: 336.343 g/mol	logS: -5.31921	SlogP: 4.0867	Reactive groups: 0

Topological Properties
Globularity: 0.0340265	Sterimol/B1: 2.42941	Sterimol/B2: 3.27712	Sterimol/B3: 4.83037
Sterimol/B4: 5.36501	Sterimol/L: 19.4172

Surface and Volume Properties
Accessible surface: 580.641	Positive charged surface: 339.931	Negative charged surface: 240.709	Volume: 308.5
Hydrophobic surface: 415.468	Hydrophilic surface: 165.173

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02568331
OTAVA-ZINC01927101