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MMsINC code: MMs02348933

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

Oc1c2c(C(=O)CC(CCCC(O)=O)C2=O)c(O)c2c1cccc2

InChI:

InChI=1/C18H16O6/c19-12-8-9(4-3-7-13(20)21)16(22)15-14(12)17(23)10-5-1-2-6-11(10)18(15)24/h1-2,5-6,9,23-24H,3-4,7-8H2,(H,20,21)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5788 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -3.21722	SlogP: 2.8912	Reactive groups: 0

Topological Properties
Globularity: 0.140056	Sterimol/B1: 2.65478	Sterimol/B2: 3.53701	Sterimol/B3: 5.26325
Sterimol/B4: 6.2612	Sterimol/L: 14.5211

Surface and Volume Properties
Accessible surface: 540.554	Positive charged surface: 315.308	Negative charged surface: 214.174	Volume: 289.5
Hydrophobic surface: 309.937	Hydrophilic surface: 230.617

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02348934
NCID-ZINC01725038