MMsINC Database Search


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MMsINC code: MMs02856558

Type: Neutral
Formula: C₁₀H₈O₄

SMILES:

Oc1ccccc1C(=O)\C=C\C(O)=O

InChI:

InChI=1/C10H8O4/c11-8-4-2-1-3-7(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)=40.7957 kcal/mol

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

Topological Properties
Globularity: 0.00293732	Sterimol/B1: 2.097	Sterimol/B2: 2.24388	Sterimol/B3: 2.55737
Sterimol/B4: 5.8882	Sterimol/L: 13.2528

Surface and Volume Properties
Accessible surface: 381.213	Positive charged surface: 192.335	Negative charged surface: 188.877	Volume: 172.375
Hydrophobic surface: 207.728	Hydrophilic surface: 173.485

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

MMs02856559
PUBCHEM-ZINC02021284