MMsINC Database Search


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MMsINC code: MMs00834937

Type: Ionized
Formula: C₁₃H₁₂NO₅-

SMILES:

O=C1N(CC(C1)C(=O)[O-])c1ccccc1C(OC)=O

InChI:

InChI=1/C13H13NO5/c1-19-13(18)9-4-2-3-5-10(9)14-7-8(12(16)17)6-11(14)15/h2-5,8H,6-7H2,1H3,(H,16,17)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0304 kcal/mol

Physical Properties
Molecular Weight: 262.241 g/mol	logS: -1.90624	SlogP: -0.424	Reactive groups: 0

Topological Properties
Globularity: 0.0663482	Sterimol/B1: 2.05661	Sterimol/B2: 2.88132	Sterimol/B3: 3.69919
Sterimol/B4: 8.5985	Sterimol/L: 13.0224

Surface and Volume Properties
Accessible surface: 448.902	Positive charged surface: 260.502	Negative charged surface: 188.4	Volume: 232.25
Hydrophobic surface: 295.218	Hydrophilic surface: 153.684

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00834936
CHEMDIV-ZINC00151466