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MMsINC code: MMs02343864

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

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

InChI:

InChI=1/C11H13NO4/c1-11(12,10(14)15)7-16-9(13)8-5-3-2-4-6-8/h2-6H,7,12H2,1H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8952 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.78102	SlogP: 0.6454	Reactive groups: 0

Topological Properties
Globularity: 0.057753	Sterimol/B1: 2.40908	Sterimol/B2: 2.90689	Sterimol/B3: 4.55548
Sterimol/B4: 5.11258	Sterimol/L: 14.4218

Surface and Volume Properties
Accessible surface: 437.014	Positive charged surface: 250.285	Negative charged surface: 186.73	Volume: 209.5
Hydrophobic surface: 251.756	Hydrophilic surface: 185.258

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

MMs02343865
NCID-ZINC01718539