MMsINC Database Search


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MMsINC code: MMs03493508

Type: Neutral
Formula: C₁₁H₈O₄

SMILES:

O(C)c1cc(O)c2c(c1)C(=O)C=CC2=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2425 kcal/mol

Physical Properties
Molecular Weight: 204.181 g/mol	logS: -2.33779	SlogP: 1.336	Reactive groups: 1

Topological Properties
Globularity: 0.0166713	Sterimol/B1: 2.33319	Sterimol/B2: 2.41231	Sterimol/B3: 4.12623
Sterimol/B4: 4.88892	Sterimol/L: 12.2056

Surface and Volume Properties
Accessible surface: 379.007	Positive charged surface: 229.584	Negative charged surface: 149.423	Volume: 180.125
Hydrophobic surface: 246.053	Hydrophilic surface: 132.954

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.