MMsINC Database Search


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MMsINC code: MMs02194704

Type: Neutral
Formula: C₈H₇NO₄

SMILES:

O(C(=O)c1nc(ccc1)C(O)=O)C

InChI:

InChI=1/C8H7NO4/c1-13-8(12)6-4-2-3-5(9-6)7(10)11/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5948 kcal/mol

Physical Properties
Molecular Weight: 181.147 g/mol	logS: -0.78371	SlogP: 0.5664	Reactive groups: 0

Topological Properties
Globularity: 0.0112062	Sterimol/B1: 2.37488	Sterimol/B2: 2.37523	Sterimol/B3: 4.02303
Sterimol/B4: 5.35514	Sterimol/L: 11.3149

Surface and Volume Properties
Accessible surface: 366.216	Positive charged surface: 225.602	Negative charged surface: 140.614	Volume: 157.25
Hydrophobic surface: 199.804	Hydrophilic surface: 166.412

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02194705
NANOSIN-ZINC01504868