MMsINC Database Search


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MMsINC code: MMs02956863

Type: Ionized
Formula: C₁₄H₁₇N₂O₄-

SMILES:

O=C(NCC(=O)NCCc1ccccc1)CCC(=O)[O-]

InChI:

InChI=1/C14H18N2O4/c17-12(6-7-14(19)20)16-10-13(18)15-9-8-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,18)(H,16,17)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0616 kcal/mol

Physical Properties
Molecular Weight: 277.3 g/mol	logS: -1.78518	SlogP: -1.00843	Reactive groups: 0

Topological Properties
Globularity: 0.0350036	Sterimol/B1: 3.04961	Sterimol/B2: 3.62951	Sterimol/B3: 3.67995
Sterimol/B4: 4.40695	Sterimol/L: 20.1829

Surface and Volume Properties
Accessible surface: 555.062	Positive charged surface: 335.229	Negative charged surface: 219.833	Volume: 266.75
Hydrophobic surface: 352.126	Hydrophilic surface: 202.936

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02956862
PUBCHEM-ZINC02904421