MMsINC Database Search


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MMsINC code: MMs00003514

Type: Neutral
Formula: C₁₀H₆O₄

SMILES:

O1c2c(cccc2)C(=O)C=C1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7059 kcal/mol

Physical Properties
Molecular Weight: 190.154 g/mol	logS: -2.77643	SlogP: 1.2302	Reactive groups: 1

Topological Properties
Globularity: 1.9385e-07	Sterimol/B1: 2.09708	Sterimol/B2: 2.09852	Sterimol/B3: 4.14261
Sterimol/B4: 4.72717	Sterimol/L: 11.5718

Surface and Volume Properties
Accessible surface: 359.254	Positive charged surface: 180.75	Negative charged surface: 178.504	Volume: 163.5
Hydrophobic surface: 215.555	Hydrophilic surface: 143.699

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

MMs00003515
ACROSORGANICS-ZINC00057734