MMsINC Database Search


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MMsINC code: MMs00203210

Type: Ionized
Formula: C₁₃H₁₅N₂O₄-

SMILES:

O1CCN(CC1)c1ccc(cc1NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C13H16N2O4/c1-9(16)14-11-8-10(13(17)18)2-3-12(11)15-4-6-19-7-5-15/h2-3,8H,4-7H2,1H3,(H,14,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8557 kcal/mol

Physical Properties
Molecular Weight: 263.273 g/mol	logS: -2.04307	SlogP: -0.1549	Reactive groups: 0

Topological Properties
Globularity: 0.129794	Sterimol/B1: 2.54695	Sterimol/B2: 3.12141	Sterimol/B3: 3.78051
Sterimol/B4: 8.04437	Sterimol/L: 12.8011

Surface and Volume Properties
Accessible surface: 466.975	Positive charged surface: 289.051	Negative charged surface: 177.924	Volume: 244
Hydrophobic surface: 310.417	Hydrophilic surface: 156.558

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:

MMs00203209
ASINEX-ZINC00874600