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MMsINC code: MMs00833541

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(CC(=O)NC(C(O)=O)C)c1ccccc1

InChI:

InChI=1/C11H13NO4/c1-8(11(14)15)12-10(13)7-16-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5272 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.93088	SlogP: 0.6547	Reactive groups: 0

Topological Properties
Globularity: 0.0341613	Sterimol/B1: 2.29911	Sterimol/B2: 2.80825	Sterimol/B3: 3.62187
Sterimol/B4: 4.79733	Sterimol/L: 15.4318

Surface and Volume Properties
Accessible surface: 454.35	Positive charged surface: 272.39	Negative charged surface: 181.96	Volume: 207.375
Hydrophobic surface: 287.149	Hydrophilic surface: 167.201

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00833542
CHEMDIV-ZINC00114839