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MMsINC code: MMs02222319

Type: Neutral
Formula: C₁₆H₁₄O₆

SMILES:

O1C(CC2=C(C1C)C(=O)c1c(cccc1O)C2=O)CC(O)=O

InChI:

InChI=1/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1185 kcal/mol

Physical Properties
Molecular Weight: 302.282 g/mol	logS: -2.68496	SlogP: 1.7199	Reactive groups: 1

Topological Properties
Globularity: 0.0313873	Sterimol/B1: 2.12029	Sterimol/B2: 2.31867	Sterimol/B3: 3.58184
Sterimol/B4: 6.77661	Sterimol/L: 15.6216

Surface and Volume Properties
Accessible surface: 486.534	Positive charged surface: 295.394	Negative charged surface: 191.14	Volume: 265
Hydrophobic surface: 269.811	Hydrophilic surface: 216.723

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02222320
NCID-ZINC01559602