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MMsINC code: MMs03465037

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1C(CC=2C(=C1C)C(O)=C1C(C=2)=CC=CC1=O)CC(O)=O

InChI:

InChI=1/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,20H,6-7H2,1H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.492 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -2.4634	SlogP: 2.3414	Reactive groups: 1

Topological Properties
Globularity: 0.029287	Sterimol/B1: 1.969	Sterimol/B2: 2.56631	Sterimol/B3: 3.24196
Sterimol/B4: 7.21411	Sterimol/L: 15.4839

Surface and Volume Properties
Accessible surface: 481.806	Positive charged surface: 284.606	Negative charged surface: 187.112	Volume: 256.375
Hydrophobic surface: 324.173	Hydrophilic surface: 157.633

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03465038
PUBCHEM-ZINC05964695