MMsINC Database Search


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MMsINC code: MMs01014705

Type: Ionized
Formula: C₁₄H₁₃N₂O₄-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1NC(=O)C)CC(=O)C

InChI:

InChI=1/C14H14N2O4/c1-8(17)7-16-11-6-4-3-5-10(11)12(15-9(2)18)13(16)14(19)20/h3-6H,7H2,1-2H3,(H,15,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3598 kcal/mol

Physical Properties
Molecular Weight: 273.268 g/mol	logS: -2.49972	SlogP: 0.8186	Reactive groups: 1

Topological Properties
Globularity: 0.0414286	Sterimol/B1: 3.05592	Sterimol/B2: 3.20871	Sterimol/B3: 3.31868
Sterimol/B4: 7.78733	Sterimol/L: 13.6941

Surface and Volume Properties
Accessible surface: 471.014	Positive charged surface: 254.302	Negative charged surface: 210.849	Volume: 248.75
Hydrophobic surface: 336.079	Hydrophilic surface: 134.935

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01014704
CHEMDIV-ZINC06751651