MMsINC Database Search


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MMsINC code: MMs00019400

Type: Neutral
Formula: C₁₀H₈O₄

SMILES:

O1c2c(ccc(O)c2O)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4696 kcal/mol

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

Topological Properties
Globularity: 0.024427	Sterimol/B1: 2.3494	Sterimol/B2: 2.39928	Sterimol/B3: 2.71347
Sterimol/B4: 6.45171	Sterimol/L: 10.7676

Surface and Volume Properties
Accessible surface: 364.87	Positive charged surface: 206.649	Negative charged surface: 158.221	Volume: 167
Hydrophobic surface: 203.75	Hydrophilic surface: 161.12

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.