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MMsINC code: MMs03415178

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

Oc1cc(O)c(cc1C(=O)\C=C\c1ccccc1)C(O)=O

InChI:

InChI=1/C16H12O5/c17-13(7-6-10-4-2-1-3-5-10)11-8-12(16(20)21)15(19)9-14(11)18/h1-9,18-19H,(H,20,21)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.629 kcal/mol

Physical Properties
Molecular Weight: 284.267 g/mol	logS: -3.20901	SlogP: 2.6921	Reactive groups: 1

Topological Properties
Globularity: 0.00301929	Sterimol/B1: 2.14684	Sterimol/B2: 2.15944	Sterimol/B3: 4.36599
Sterimol/B4: 6.04629	Sterimol/L: 15.3754

Surface and Volume Properties
Accessible surface: 510.649	Positive charged surface: 270.381	Negative charged surface: 240.268	Volume: 257.5
Hydrophobic surface: 307.456	Hydrophilic surface: 203.193

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03415179
PUBCHEM-ZINC05848403