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MMsINC code: MMs02314867

Type: Neutral
Formula: C₁₀H₈O₄

SMILES:

O(C(=O)c1ccccc1C(O)=O)C=C

InChI:

InChI=1/C10H8O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h2-6H,1H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1563 kcal/mol

Physical Properties
Molecular Weight: 192.17 g/mol	logS: -1.90746	SlogP: 1.6851	Reactive groups: 1

Topological Properties
Globularity: 0.0403521	Sterimol/B1: 2.256	Sterimol/B2: 3.70328	Sterimol/B3: 4.29066
Sterimol/B4: 5.54418	Sterimol/L: 12.2488

Surface and Volume Properties
Accessible surface: 386.469	Positive charged surface: 201.774	Negative charged surface: 184.695	Volume: 174
Hydrophobic surface: 232.585	Hydrophilic surface: 153.884

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02314868
NCID-ZINC01680811