MMsINC Database Search


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MMsINC code: MMs00581150

Type: Neutral
Formula: C₁₀H₈O₃

SMILES:

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

InChI:

InChI=1/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-7H,(H,12,13)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1349 kcal/mol

Physical Properties
Molecular Weight: 176.171 g/mol	logS: -2.19145	SlogP: 1.5101	Reactive groups: 1

Topological Properties
Globularity: 0.0153254	Sterimol/B1: 2.50659	Sterimol/B2: 2.50922	Sterimol/B3: 3.59144
Sterimol/B4: 3.74569	Sterimol/L: 12.714

Surface and Volume Properties
Accessible surface: 365.745	Positive charged surface: 185.931	Negative charged surface: 179.814	Volume: 165.25
Hydrophobic surface: 250.927	Hydrophilic surface: 114.818

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: no related molecules available.