MMsINC Database Search


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MMsINC code: MMs01797718

Type: Neutral
Formula: C₁₂H₁₂N₂O₄

SMILES:

O=C1Nc2c(cccc2)C(=O)NC1CCC(O)=O

InChI:

InChI=1/C12H12N2O4/c15-10(16)6-5-9-12(18)13-8-4-2-1-3-7(8)11(17)14-9/h1-4,9H,5-6H2,(H,13,18)(H,14,17)(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7864 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -1.96147	SlogP: 0.6019	Reactive groups: 0

Topological Properties
Globularity: 0.338782	Sterimol/B1: 2.50484	Sterimol/B2: 4.03779	Sterimol/B3: 4.21804
Sterimol/B4: 7.24704	Sterimol/L: 10.5893

Surface and Volume Properties
Accessible surface: 426.112	Positive charged surface: 247.099	Negative charged surface: 179.013	Volume: 216.125
Hydrophobic surface: 205.692	Hydrophilic surface: 220.42

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01797719
IBS-ZINC02161326