MMsINC Database Search


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MMsINC code: MMs00530920

Type: Ionized
Formula: C₁₃H₁₆NO₄-

SMILES:

O(CC)c1ccccc1C(=O)NCCCC(=O)[O-]

InChI:

InChI=1/C13H17NO4/c1-2-18-11-7-4-3-6-10(11)13(17)14-9-5-8-12(15)16/h3-4,6-7H,2,5,8-9H2,1H3,(H,14,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2397 kcal/mol

Physical Properties
Molecular Weight: 250.274 g/mol	logS: -2.24858	SlogP: 0.3452	Reactive groups: 0

Topological Properties
Globularity: 0.0375255	Sterimol/B1: 1.969	Sterimol/B2: 2.8068	Sterimol/B3: 3.55399
Sterimol/B4: 8.76645	Sterimol/L: 15.074

Surface and Volume Properties
Accessible surface: 507.975	Positive charged surface: 317.39	Negative charged surface: 190.586	Volume: 243.375
Hydrophobic surface: 342.764	Hydrophilic surface: 165.211

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:

MMs00530919
CHEMBLOCK-ZINC02275368