MMsINC Database Search


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MMsINC code: MMs00003548

Type: Neutral
Formula: C₁₀H₈O₄

SMILES:

O1c2c(cc(O)c(O)c2)C(=CC1=O)C

InChI:

InChI=1/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5062 kcal/mol

Physical Properties
Molecular Weight: 192.17 g/mol	logS: -2.3775	SlogP: 1.4201	Reactive groups: 0

Topological Properties
Globularity: 0.02092	Sterimol/B1: 2.02158	Sterimol/B2: 2.34716	Sterimol/B3: 2.40052
Sterimol/B4: 6.47299	Sterimol/L: 10.6601

Surface and Volume Properties
Accessible surface: 365.773	Positive charged surface: 204.446	Negative charged surface: 161.326	Volume: 167.75
Hydrophobic surface: 202.443	Hydrophilic surface: 163.33

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.