MMsINC Database Search


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MMsINC code: MMs00019754

Type: Ionized
Formula: C₁₃H₁₄NO₄-

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)[O-]

InChI:

InChI=1/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1299 kcal/mol

Physical Properties
Molecular Weight: 248.258 g/mol	logS: -2.31051	SlogP: 0.8039	Reactive groups: 0

Topological Properties
Globularity: 0.0948283	Sterimol/B1: 3.3499	Sterimol/B2: 3.46905	Sterimol/B3: 3.99803
Sterimol/B4: 4.78712	Sterimol/L: 14.1308

Surface and Volume Properties
Accessible surface: 483.008	Positive charged surface: 286.454	Negative charged surface: 196.553	Volume: 234.5
Hydrophobic surface: 366.971	Hydrophilic surface: 116.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00019753
ALFAAESAR-ZINC00130672