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MMsINC code: MMs01895406

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

OC(=O)C(NCC(O)=O)Cc1ccccc1

InChI:

InChI=1/C11H13NO4/c13-10(14)7-12-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2354 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.17853	SlogP: 0.35647	Reactive groups: 0

Topological Properties
Globularity: 0.160874	Sterimol/B1: 3.07926	Sterimol/B2: 3.65484	Sterimol/B3: 4.23781
Sterimol/B4: 6.33047	Sterimol/L: 10.8803

Surface and Volume Properties
Accessible surface: 432.762	Positive charged surface: 257.346	Negative charged surface: 175.416	Volume: 207.875
Hydrophobic surface: 243.465	Hydrophilic surface: 189.297

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

MMs01895407
IBS-ZINC04811774