MMsINC Database Search


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MMsINC code: MMs00869914

Type: Ionized
Formula: C₁₄H₁₇N₂O₄-

SMILES:

O=C([O-])c1ccccc1NC(=O)\C=C(/O)\NCCCC

InChI:

InChI=1/C14H18N2O4/c1-2-3-8-15-12(17)9-13(18)16-11-7-5-4-6-10(11)14(19)20/h4-7,9,15,17H,2-3,8H2,1H3,(H,16,18)(H,19,20)/p-1/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.73082 kcal/mol

Physical Properties
Molecular Weight: 277.3 g/mol	logS: -2.86382	SlogP: 0.7777	Reactive groups: 0

Topological Properties
Globularity: 0.00740047	Sterimol/B1: 2.37289	Sterimol/B2: 2.37323	Sterimol/B3: 4.56379
Sterimol/B4: 4.75311	Sterimol/L: 18.8249

Surface and Volume Properties
Accessible surface: 540.594	Positive charged surface: 326.218	Negative charged surface: 214.376	Volume: 265.5
Hydrophobic surface: 360.149	Hydrophilic surface: 180.445

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00869909
CHEMDIV-ZINC02027843