MMsINC Database Search


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MMsINC code: MMs00783871

Type: Ionized
Formula: C₁₂H₁₂NO₄-

SMILES:

O1CCCC1C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C12H13NO4/c14-11(10-2-1-7-17-10)13-9-5-3-8(4-6-9)12(15)16/h3-6,10H,1-2,7H2,(H,13,14)(H,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4175 kcal/mol

Physical Properties
Molecular Weight: 234.231 g/mol	logS: -2.51184	SlogP: 0.1676	Reactive groups: 0

Topological Properties
Globularity: 0.042323	Sterimol/B1: 2.50435	Sterimol/B2: 3.07942	Sterimol/B3: 3.23294
Sterimol/B4: 5.10075	Sterimol/L: 14.9214

Surface and Volume Properties
Accessible surface: 441.766	Positive charged surface: 253.97	Negative charged surface: 187.796	Volume: 213.625
Hydrophobic surface: 297.887	Hydrophilic surface: 143.879

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:

MMs00783870
CHEMBRIDGE-ZINC04750399