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MMsINC code: MMs00484652

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

OC(=O)c1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C10H11NO4/c11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9515 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.07651	SlogP: 0.33917	Reactive groups: 0

Topological Properties
Globularity: 0.0500474	Sterimol/B1: 2.38177	Sterimol/B2: 2.50858	Sterimol/B3: 3.66628
Sterimol/B4: 4.81615	Sterimol/L: 13.6071

Surface and Volume Properties
Accessible surface: 395.818	Positive charged surface: 226.496	Negative charged surface: 169.321	Volume: 188
Hydrophobic surface: 165.271	Hydrophilic surface: 230.547

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

MMs00484653
BACHEM-ZINC04202286