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MMsINC code: MMs00830157

Type: Neutral
Formula: C₁₂H₁₀O₅

SMILES:

O1c2c(ccc(OCC(O)=O)c2)C(=CC1=O)C

InChI:

InChI=1/C12H10O5/c1-7-4-12(15)17-10-5-8(2-3-9(7)10)16-6-11(13)14/h2-5H,6H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9939 kcal/mol

Physical Properties
Molecular Weight: 234.207 g/mol	logS: -3.14762	SlogP: 1.4723	Reactive groups: 0

Topological Properties
Globularity: 0.0103026	Sterimol/B1: 1.99838	Sterimol/B2: 2.37743	Sterimol/B3: 2.378
Sterimol/B4: 6.45962	Sterimol/L: 14.4247

Surface and Volume Properties
Accessible surface: 434.834	Positive charged surface: 237.449	Negative charged surface: 197.385	Volume: 203
Hydrophobic surface: 254.336	Hydrophilic surface: 180.498

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

MMs00830158
CHEMDIV-ZINC00056673