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MMsINC code: MMs00870577

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

OC(=O)c1ccccc1NCCCC(O)=O

InChI:

InChI=1/C11H13NO4/c13-10(14)6-3-7-12-9-5-2-1-4-8(9)11(15)16/h1-2,4-5,12H,3,6-7H2,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6269 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.23027	SlogP: 1.6615	Reactive groups: 0

Topological Properties
Globularity: 0.0153558	Sterimol/B1: 2.4698	Sterimol/B2: 2.48042	Sterimol/B3: 3.36784
Sterimol/B4: 6.46634	Sterimol/L: 14.4812

Surface and Volume Properties
Accessible surface: 440.59	Positive charged surface: 277.888	Negative charged surface: 162.702	Volume: 206.75
Hydrophobic surface: 245.051	Hydrophilic surface: 195.539

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00870578
CHEMDIV-ZINC02090407