MMsINC Database Search


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MMsINC code: MMs01826499

Type: Neutral
Formula: C₁₀H₈O₄

SMILES:

Oc1ccc(cc1)C(=O)\C=C/C(O)=O

InChI:

InChI=1/C10H8O4/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6,11H,(H,13,14)/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7877 kcal/mol

Physical Properties
Molecular Weight: 192.17 g/mol	logS: -1.8295	SlogP: 1.2157	Reactive groups: 1

Topological Properties
Globularity: 0.0143335	Sterimol/B1: 2.19081	Sterimol/B2: 2.43779	Sterimol/B3: 2.82144
Sterimol/B4: 4.89268	Sterimol/L: 13.2995

Surface and Volume Properties
Accessible surface: 373.387	Positive charged surface: 199.357	Negative charged surface: 174.03	Volume: 171
Hydrophobic surface: 207.511	Hydrophilic surface: 165.876

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01826500
IBS-ZINC02296607