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MMsINC code: MMs01877791

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

OC(=O)C(N)C(CC(O)=O)c1ccccc1

InChI:

InChI=1/C11H13NO4/c12-10(11(15)16)8(6-9(13)14)7-4-2-1-3-5-7/h1-5,8,10H,6,12H2,(H,13,14)(H,15,16)/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2068 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -0.85943	SlogP: 0.6568	Reactive groups: 0

Topological Properties
Globularity: 0.234303	Sterimol/B1: 2.91467	Sterimol/B2: 3.12201	Sterimol/B3: 4.22699
Sterimol/B4: 6.21443	Sterimol/L: 12.1174

Surface and Volume Properties
Accessible surface: 405.138	Positive charged surface: 232.132	Negative charged surface: 173.006	Volume: 203.625
Hydrophobic surface: 198.984	Hydrophilic surface: 206.154

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01877792
IBS-ZINC04060821