MMsINC Database Search


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MMsINC code: MMs00809037

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

Oc1ccccc1C(=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C12H15NO4/c1-7(2)10(12(16)17)13-11(15)8-5-3-4-6-9(8)14/h3-7,10,14H,1-2H3,(H,13,15)(H,16,17)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0262 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -2.1561	SlogP: -0.1035	Reactive groups: 0

Topological Properties
Globularity: 0.0945339	Sterimol/B1: 3.31624	Sterimol/B2: 3.72588	Sterimol/B3: 3.88134
Sterimol/B4: 5.35658	Sterimol/L: 13.3096

Surface and Volume Properties
Accessible surface: 442.153	Positive charged surface: 241.615	Negative charged surface: 200.538	Volume: 222.125
Hydrophobic surface: 274.651	Hydrophilic surface: 167.502

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

MMs00809036
CHEMBRIDGE-ZINC04892433