MMsINC Database Search


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MMsINC code: MMs00115646

Type: Neutral
Formula: C₁₁H₈O₄

SMILES:

O1\C(\c2c(cccc2)C1=O)=C(/C(O)=O)\C

InChI:

InChI=1/C11H8O4/c1-6(10(12)13)9-7-4-2-3-5-8(7)11(14)15-9/h2-5H,1H3,(H,12,13)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5931 kcal/mol

Physical Properties
Molecular Weight: 204.181 g/mol	logS: -2.79338	SlogP: 1.6726	Reactive groups: 0

Topological Properties
Globularity: 0.0331391	Sterimol/B1: 2.60609	Sterimol/B2: 3.08901	Sterimol/B3: 4.38649
Sterimol/B4: 5.23752	Sterimol/L: 11.3107

Surface and Volume Properties
Accessible surface: 378.343	Positive charged surface: 197.36	Negative charged surface: 180.983	Volume: 178.5
Hydrophobic surface: 232.324	Hydrophilic surface: 146.019

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

MMs00115647
ASINEX-ZINC00309256