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MMsINC code: MMs00838394

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O1c2c(ccc(OCc3oc(cc3)C(O)=O)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C18H16O6/c1-9-10(2)18(21)24-16-11(3)14(7-5-13(9)16)22-8-12-4-6-15(23-12)17(19)20/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)=88.9954 kcal/mol

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

Topological Properties
Globularity: 0.0457145	Sterimol/B1: 2.08425	Sterimol/B2: 3.8426	Sterimol/B3: 4.27781
Sterimol/B4: 6.59232	Sterimol/L: 18.0592

Surface and Volume Properties
Accessible surface: 580.933	Positive charged surface: 334.6	Negative charged surface: 246.333	Volume: 297.125
Hydrophobic surface: 407.249	Hydrophilic surface: 173.684

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

MMs00838395
CHEMDIV-ZINC00200931