MMsINC Database Search


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MMsINC code: MMs00446179

Type: Neutral
Formula: C₁₁H₈O₄

SMILES:

O1c2c(cccc2)C(O)=C(C(=O)C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3182 kcal/mol

Physical Properties
Molecular Weight: 204.181 g/mol	logS: -2.79338	SlogP: 1.4637	Reactive groups: 1

Topological Properties
Globularity: 0.0149315	Sterimol/B1: 2.37064	Sterimol/B2: 2.49302	Sterimol/B3: 3.5633
Sterimol/B4: 4.58591	Sterimol/L: 12.351

Surface and Volume Properties
Accessible surface: 372.301	Positive charged surface: 204.991	Negative charged surface: 167.311	Volume: 179
Hydrophobic surface: 260.84	Hydrophilic surface: 111.461

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.