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MMsINC code: MMs02391798

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)=107.695 kcal/mol

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

Topological Properties
Globularity: 0.248571	Sterimol/B1: 3.64659	Sterimol/B2: 3.84023	Sterimol/B3: 5.63141
Sterimol/B4: 9.19045	Sterimol/L: 12.902

Surface and Volume Properties
Accessible surface: 531.384	Positive charged surface: 328.879	Negative charged surface: 200.536	Volume: 305.125
Hydrophobic surface: 358.94	Hydrophilic surface: 172.444

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

MMs02391799
NCID-ZINC04582271