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MMsINC code: MMs00710331

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O1c2c(ccc(OCc3cc(oc3C)C(O)=O)c2)C(C)=C(C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5875 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -4.97099	SlogP: 3.84402	Reactive groups: 0

Topological Properties
Globularity: 0.00759628	Sterimol/B1: 2.49639	Sterimol/B2: 2.52962	Sterimol/B3: 2.97236
Sterimol/B4: 6.54474	Sterimol/L: 18.1064

Surface and Volume Properties
Accessible surface: 575.434	Positive charged surface: 322.519	Negative charged surface: 252.915	Volume: 299
Hydrophobic surface: 395.014	Hydrophilic surface: 180.42

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

MMs00710332
CHEMBRIDGE-ZINC02482284