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MMsINC code: MMs02233493

Type: Neutral
Formula: C₁₃H₁₂O₅

SMILES:

OC(=O)c1ccccc1\C=C\C(=O)CCC(O)=O

InChI:

InChI=1/C13H12O5/c14-10(7-8-12(15)16)6-5-9-3-1-2-4-11(9)13(17)18/h1-6H,7-8H2,(H,15,16)(H,17,18)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6601 kcal/mol

Physical Properties
Molecular Weight: 248.234 g/mol	logS: -1.92469	SlogP: 1.8319	Reactive groups: 1

Topological Properties
Globularity: 0.00784354	Sterimol/B1: 2.43428	Sterimol/B2: 2.48085	Sterimol/B3: 2.56383
Sterimol/B4: 7.23162	Sterimol/L: 15.6161

Surface and Volume Properties
Accessible surface: 470.925	Positive charged surface: 262.769	Negative charged surface: 208.157	Volume: 224.875
Hydrophobic surface: 252.737	Hydrophilic surface: 218.188

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

MMs02233494
NCID-ZINC01574263