MMsINC Database Search


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MMsINC code: MMs00532406

Type: Ionized
Formula: C₁₄H₁₅N₂O₄-

SMILES:

O=C1N(C(=O)CC1NCCCC(=O)[O-])c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.611 kcal/mol

Physical Properties
Molecular Weight: 275.284 g/mol	logS: -2.00597	SlogP: -0.5618	Reactive groups: 0

Topological Properties
Globularity: 0.0667694	Sterimol/B1: 2.89575	Sterimol/B2: 2.90751	Sterimol/B3: 3.8745
Sterimol/B4: 6.94001	Sterimol/L: 15.6235

Surface and Volume Properties
Accessible surface: 506.597	Positive charged surface: 282.561	Negative charged surface: 224.035	Volume: 255.625
Hydrophobic surface: 329.587	Hydrophilic surface: 177.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00532405
CHEMBLOCK-ZINC02500958