MMsINC Database Search


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MMsINC code: MMs02138745

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

O(C)c1ccc(cc1)C(CC(=O)N)CC(=O)[O-]

InChI:

InChI=1/C12H15NO4/c1-17-10-4-2-8(3-5-10)9(6-11(13)14)7-12(15)16/h2-5,9H,6-7H2,1H3,(H2,13,14)(H,15,16)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6152 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -1.64354	SlogP: -0.2058	Reactive groups: 0

Topological Properties
Globularity: 0.145571	Sterimol/B1: 2.601	Sterimol/B2: 4.41803	Sterimol/B3: 5.05963
Sterimol/B4: 5.27003	Sterimol/L: 13.3085

Surface and Volume Properties
Accessible surface: 448.811	Positive charged surface: 290.095	Negative charged surface: 158.716	Volume: 221.875
Hydrophobic surface: 250.6	Hydrophilic surface: 198.211

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02138744
MAYBRIDGE-ZINC00137891