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MMsINC code: MMs01229834

Type: Ionized
Formula: C₁₃H₁₆NO₄-

SMILES:

O(CC)c1ccc(NC(=O)CCCC(=O)[O-])cc1

InChI:

InChI=1/C13H17NO4/c1-2-18-11-8-6-10(7-9-11)14-12(15)4-3-5-13(16)17/h6-9H,2-5H2,1H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8077 kcal/mol

Physical Properties
Molecular Weight: 250.274 g/mol	logS: -2.18646	SlogP: 0.944	Reactive groups: 0

Topological Properties
Globularity: 0.0106677	Sterimol/B1: 2.38336	Sterimol/B2: 2.38363	Sterimol/B3: 3.5525
Sterimol/B4: 4.09102	Sterimol/L: 19.1507

Surface and Volume Properties
Accessible surface: 506.446	Positive charged surface: 318.67	Negative charged surface: 187.776	Volume: 245.25
Hydrophobic surface: 338.585	Hydrophilic surface: 167.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01229833
ENAMINE-ZINC00397896