MMsINC Database Search


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MMsINC code: MMs02142360

Type: Ionized
Formula: C₁₄H₁₅N₂O₄-

SMILES:

O=C1NCCCCC1NC(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H16N2O4/c17-12(9-5-1-2-6-10(9)14(19)20)16-11-7-3-4-8-15-13(11)18/h1-2,5-6,11H,3-4,7-8H2,(H,15,18)(H,16,17)(H,19,20)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6438 kcal/mol

Physical Properties
Molecular Weight: 275.284 g/mol	logS: -2.68758	SlogP: -0.5514	Reactive groups: 0

Topological Properties
Globularity: 0.0547224	Sterimol/B1: 2.54185	Sterimol/B2: 3.00842	Sterimol/B3: 4.00278
Sterimol/B4: 6.41479	Sterimol/L: 14.7447

Surface and Volume Properties
Accessible surface: 479.937	Positive charged surface: 285.999	Negative charged surface: 193.938	Volume: 251.625
Hydrophobic surface: 320.816	Hydrophilic surface: 159.121

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02142359
MAYBRIDGE-ZINC00153314