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MMsINC code: MMs00287682

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

OC(=O)C(NC(=O)CCC(O)=O)Cc1ccccc1

InChI:

InChI=1/C13H15NO5/c15-11(6-7-12(16)17)14-10(13(18)19)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0288 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -1.348	SlogP: 0.66327	Reactive groups: 0

Topological Properties
Globularity: 0.109948	Sterimol/B1: 2.52361	Sterimol/B2: 3.19475	Sterimol/B3: 3.74074
Sterimol/B4: 9.12759	Sterimol/L: 13.5101

Surface and Volume Properties
Accessible surface: 495.694	Positive charged surface: 290.297	Negative charged surface: 205.398	Volume: 244
Hydrophobic surface: 279.835	Hydrophilic surface: 215.859

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00287683
ASINEX-ZINC03175549