MMsINC Database Search


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MMsINC code: MMs00490832

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

OC(=O)c1ccccc1N(CC(O)=O)C

InChI:

InChI=1/C10H11NO4/c1-11(6-9(12)13)8-5-3-2-4-7(8)10(14)15/h2-5H,6H2,1H3,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.123 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.27753	SlogP: 0.9056	Reactive groups: 0

Topological Properties
Globularity: 0.161218	Sterimol/B1: 2.24933	Sterimol/B2: 4.18427	Sterimol/B3: 4.8699
Sterimol/B4: 5.63918	Sterimol/L: 11.8417

Surface and Volume Properties
Accessible surface: 395.833	Positive charged surface: 256.664	Negative charged surface: 139.169	Volume: 188.875
Hydrophobic surface: 221.034	Hydrophilic surface: 174.799

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00490833
CHEMBLOCK-ZINC00054565