MMsINC Database Search


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MMsINC code: MMs00121029

Type: Neutral
Formula: C₁₃H₁₇NO₅

SMILES:

O(C(C)C)c1ccccc1C(=O)NC(C(O)=O)CO

InChI:

InChI=1/C13H17NO5/c1-8(2)19-11-6-4-3-5-9(11)12(16)14-10(7-15)13(17)18/h3-6,8,10,15H,7H2,1-2H3,(H,14,16)(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0227 kcal/mol

Physical Properties
Molecular Weight: 267.281 g/mol	logS: -2.02911	SlogP: 0.6491	Reactive groups: 0

Topological Properties
Globularity: 0.0820716	Sterimol/B1: 2.69698	Sterimol/B2: 3.55662	Sterimol/B3: 4.58496
Sterimol/B4: 6.79354	Sterimol/L: 13.6218

Surface and Volume Properties
Accessible surface: 505.5	Positive charged surface: 334.661	Negative charged surface: 170.838	Volume: 250.5
Hydrophobic surface: 308.619	Hydrophilic surface: 196.881

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00121030
ASINEX-ZINC00340737