MMsINC Database Search


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MMsINC code: MMs00758351

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

OC(=O)C(CC(O)=O)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C13H13NO4/c1-14-7-10(8-4-2-3-5-11(8)14)9(13(17)18)6-12(15)16/h2-5,7,9H,6H2,1H3,(H,15,16)(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2655 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -1.35198	SlogP: 2.1804	Reactive groups: 0

Topological Properties
Globularity: 0.128144	Sterimol/B1: 2.25504	Sterimol/B2: 3.37481	Sterimol/B3: 4.20589
Sterimol/B4: 7.79933	Sterimol/L: 12.9439

Surface and Volume Properties
Accessible surface: 453.787	Positive charged surface: 286.48	Negative charged surface: 162.281	Volume: 226.875
Hydrophobic surface: 283.343	Hydrophilic surface: 170.444

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

MMs00758352
CHEMBRIDGE-ZINC03999634