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MMsINC code: MMs02341278

Type: Neutral
Formula: C₁₂H₁₃NO₅

SMILES:

O(C(=O)CNC(=O)c1ccccc1C(O)=O)CC

InChI:

InChI=1/C12H13NO5/c1-2-18-10(14)7-13-11(15)8-5-3-4-6-9(8)12(16)17/h3-6H,2,7H2,1H3,(H,13,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7108 kcal/mol

Physical Properties
Molecular Weight: 251.238 g/mol	logS: -2.23579	SlogP: 0.6777	Reactive groups: 1

Topological Properties
Globularity: 0.0340692	Sterimol/B1: 2.93902	Sterimol/B2: 3.55126	Sterimol/B3: 4.86271
Sterimol/B4: 4.94939	Sterimol/L: 15.6004

Surface and Volume Properties
Accessible surface: 483.179	Positive charged surface: 309.112	Negative charged surface: 174.067	Volume: 228.5
Hydrophobic surface: 292.815	Hydrophilic surface: 190.364

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02341279
NCID-ZINC01715412