MMsINC Database Search


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MMsINC code: MMs00003507

Type: Neutral
Formula: C₁₀H₆O₄

SMILES:

O1C=C(C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C10H6O4/c11-9-6-3-1-2-4-8(6)14-5-7(9)10(12)13/h1-5H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9679 kcal/mol

Physical Properties
Molecular Weight: 190.154 g/mol	logS: -2.48722	SlogP: 1.2302	Reactive groups: 1

Topological Properties
Globularity: 1.52757e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0985	Sterimol/B3: 3.08594
Sterimol/B4: 4.79417	Sterimol/L: 12.1132

Surface and Volume Properties
Accessible surface: 354.21	Positive charged surface: 176.819	Negative charged surface: 177.391	Volume: 163.75
Hydrophobic surface: 225.643	Hydrophilic surface: 128.567

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

MMs00003508
ACROSORGANICS-ZINC00057725