MMsINC Database Search


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MMsINC code: MMs01789526

Type: Neutral
Formula: C₁₁H₈O₄

SMILES:

O1c2c(C=C(C(=O)C)C1=O)cccc2O

InChI:

InChI=1/C11H8O4/c1-6(12)8-5-7-3-2-4-9(13)10(7)15-11(8)14/h2-5,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4639 kcal/mol

Physical Properties
Molecular Weight: 204.181 g/mol	logS: -2.75735	SlogP: 1.2836	Reactive groups: 1

Topological Properties
Globularity: 0.0145532	Sterimol/B1: 2.35834	Sterimol/B2: 2.40129	Sterimol/B3: 3.93136
Sterimol/B4: 4.47353	Sterimol/L: 12.4139

Surface and Volume Properties
Accessible surface: 379.049	Positive charged surface: 207.186	Negative charged surface: 171.863	Volume: 180
Hydrophobic surface: 241.268	Hydrophilic surface: 137.781

Pharmacophoric Properties
Hydrogen bond donors: 1	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.