MMsINC Database Search


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MMsINC code: MMs02115434

Type: Ionized
Formula: C₁₅H₁₄NO₄-

SMILES:

OC=1CCCC(=O)C=1\C=N/C(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H15NO4/c17-12-7-4-8-13(18)11(12)9-16-14(15(19)20)10-5-2-1-3-6-10/h1-3,5-6,9,14,17H,4,7-8H2,(H,19,20)/p-1/b16-9-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.87467e+08 kcal/mol

Physical Properties
Molecular Weight: 272.28 g/mol	logS: -2.37734	SlogP: 1.209	Reactive groups: 1

Topological Properties
Globularity: 0.299683	Sterimol/B1: 2.56363	Sterimol/B2: 3.47502	Sterimol/B3: 4.65116
Sterimol/B4: 7.43228	Sterimol/L: 11.2827

Surface and Volume Properties
Accessible surface: 454.177	Positive charged surface: 255.918	Negative charged surface: 198.259	Volume: 254.5
Hydrophobic surface: 292.793	Hydrophilic surface: 161.384

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02115429
KEYORGANICS-ZINC04002745