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MMsINC code: MMs02885833

Type: Ionized
Formula: C₈H₈NO₄-

SMILES:

Oc1cc(cc(O)c1)C(N)C(=O)[O-]

InChI:

InChI=1/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4946 kcal/mol

Physical Properties
Molecular Weight: 182.155 g/mol	logS: -0.58219	SlogP: -1.057	Reactive groups: 0

Topological Properties
Globularity: 0.0835958	Sterimol/B1: 2.53702	Sterimol/B2: 3.04836	Sterimol/B3: 3.70504
Sterimol/B4: 5.72419	Sterimol/L: 9.82729

Surface and Volume Properties
Accessible surface: 350.625	Positive charged surface: 184.676	Negative charged surface: 165.949	Volume: 157.625
Hydrophobic surface: 123.936	Hydrophilic surface: 226.689

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs02885832
PUBCHEM-ZINC02379561