MMsINC Database Search


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MMsINC code: MMs02854063

Type: Ionized
Formula: C₈H₈NO₄-

SMILES:

Oc1cc(ccc1O)C(N)C(=O)[O-]

InChI:

InChI=1/C8H9NO4/c9-7(8(12)13)4-1-2-5(10)6(11)3-4/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)=49.3051 kcal/mol

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

Topological Properties
Globularity: 0.098808	Sterimol/B1: 2.93609	Sterimol/B2: 3.24453	Sterimol/B3: 3.87536
Sterimol/B4: 5.01078	Sterimol/L: 10.4211

Surface and Volume Properties
Accessible surface: 348.639	Positive charged surface: 181.243	Negative charged surface: 167.396	Volume: 157
Hydrophobic surface: 127.601	Hydrophilic surface: 221.038

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

search links for this molecule:

Parent related molecule:

MMs02854062
PUBCHEM-ZINC02018403