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MMsINC code: MMs02391796

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)C1CCCCC1C(O)=O

InChI:

InChI=1/C20H18O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h5-10,13-14,21H,1-4H2,(H,23,24)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.555 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.00337	SlogP: 3.452	Reactive groups: 1

Topological Properties
Globularity: 0.246691	Sterimol/B1: 3.62036	Sterimol/B2: 4.12475	Sterimol/B3: 5.33592
Sterimol/B4: 9.19601	Sterimol/L: 12.8736

Surface and Volume Properties
Accessible surface: 531.137	Positive charged surface: 331.252	Negative charged surface: 197.664	Volume: 303.875
Hydrophobic surface: 360.51	Hydrophilic surface: 170.627

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02391797
NCID-ZINC04582270