MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01944040

Type: Ionized
Formula: C₁₄H₁₅N₂O₄-

SMILES:

OCC(NC(=O)CCc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C14H16N2O4/c17-8-12(14(19)20)16-13(18)6-5-9-7-15-11-4-2-1-3-10(9)11/h1-4,7,12,15,17H,5-6,8H2,(H,16,18)(H,19,20)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2021 kcal/mol

Physical Properties
Molecular Weight: 275.284 g/mol	logS: -1.81805	SlogP: -0.67253	Reactive groups: 0

Topological Properties
Globularity: 0.063356	Sterimol/B1: 2.5688	Sterimol/B2: 3.58633	Sterimol/B3: 4.23391
Sterimol/B4: 6.89761	Sterimol/L: 15.6938

Surface and Volume Properties
Accessible surface: 507.225	Positive charged surface: 288.909	Negative charged surface: 213.589	Volume: 255.625
Hydrophobic surface: 305.397	Hydrophilic surface: 201.828

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01944039
IBS-ZINC05352600