MMsINC Database Search


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MMsINC code: MMs02249815

Type: Neutral
Formula: C₈H₅NO₆

SMILES:

OC(=O)c1cc(nc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C8H5NO6/c10-6(11)3-1-4(7(12)13)9-5(2-3)8(14)15/h1-2H,(H,10,11)(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4759 kcal/mol

Physical Properties
Molecular Weight: 211.129 g/mol	logS: -0.34078	SlogP: 0.1762	Reactive groups: 0

Topological Properties
Globularity: 2.04737e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09755	Sterimol/B3: 3.53961
Sterimol/B4: 6.68457	Sterimol/L: 11.2884

Surface and Volume Properties
Accessible surface: 373.318	Positive charged surface: 193.045	Negative charged surface: 180.273	Volume: 162.5
Hydrophobic surface: 53.8437	Hydrophilic surface: 319.4743

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

MMs02249816
NCID-ZINC01595538