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MMsINC code: MMs00838392

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1c2c(ccc(OCc3oc(cc3)C(O)=O)c2)C(C)=C(C)C1=O

InChI:

InChI=1/C17H14O6/c1-9-10(2)17(20)23-15-7-11(3-5-13(9)15)21-8-12-4-6-14(22-12)16(18)19/h3-7H,8H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2576 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -4.81052	SlogP: 3.5356	Reactive groups: 0

Topological Properties
Globularity: 0.0429822	Sterimol/B1: 2.16608	Sterimol/B2: 3.59975	Sterimol/B3: 4.3885
Sterimol/B4: 6.43944	Sterimol/L: 18.0591

Surface and Volume Properties
Accessible surface: 556.399	Positive charged surface: 304.38	Negative charged surface: 252.019	Volume: 279
Hydrophobic surface: 370.599	Hydrophilic surface: 185.8

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

MMs00838393
CHEMDIV-ZINC00200930