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MMsINC code: MMs02805391

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

O1CC(N(CC1)C(OCc1ccccc1)=O)C(O)=O

InChI:

InChI=1/C13H15NO5/c15-12(16)11-9-18-7-6-14(11)13(17)19-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2842 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -1.78916	SlogP: 1.375	Reactive groups: 0

Topological Properties
Globularity: 0.0913839	Sterimol/B1: 3.45772	Sterimol/B2: 3.73175	Sterimol/B3: 4.41598
Sterimol/B4: 5.41992	Sterimol/L: 14.4025

Surface and Volume Properties
Accessible surface: 486.993	Positive charged surface: 333.006	Negative charged surface: 153.987	Volume: 242
Hydrophobic surface: 367.214	Hydrophilic surface: 119.779

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02805392
PUBCHEM-ZINC01436049