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MMsINC code: MMs02391794

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=309.828 kcal/mol

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

Topological Properties
Globularity: 0.170699	Sterimol/B1: 2.90626	Sterimol/B2: 3.23847	Sterimol/B3: 5.22773
Sterimol/B4: 9.99295	Sterimol/L: 12.1208

Surface and Volume Properties
Accessible surface: 522.823	Positive charged surface: 318.49	Negative charged surface: 201.314	Volume: 301.375
Hydrophobic surface: 360.592	Hydrophilic surface: 162.231

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

MMs02391795
NCID-ZINC04582269