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MMsINC code: MMs00838390

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O1c2c(ccc(OCc3cc(oc3C)C(O)=O)c2)C(=CC1=O)CC

InChI:

InChI=1/C18H16O6/c1-3-11-7-17(19)24-15-8-13(4-5-14(11)15)22-9-12-6-16(18(20)21)23-10(12)2/h4-8H,3,9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5076 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -5.46926	SlogP: 3.84402	Reactive groups: 0

Topological Properties
Globularity: 0.0166729	Sterimol/B1: 2.09635	Sterimol/B2: 3.14532	Sterimol/B3: 3.50468
Sterimol/B4: 7.10099	Sterimol/L: 17.2821

Surface and Volume Properties
Accessible surface: 580.807	Positive charged surface: 328.785	Negative charged surface: 252.022	Volume: 297.75
Hydrophobic surface: 368.702	Hydrophilic surface: 212.105

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00838391
CHEMDIV-ZINC00200929