MMsINC Database Search


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MMsINC code: MMs02351357

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

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

InChI:

InChI=1/C11H11NO4/c1-8(11(14)15)12-10(13)7-16-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1892 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -2.16545	SlogP: 0.7799	Reactive groups: 1

Topological Properties
Globularity: 0.0308564	Sterimol/B1: 2.097	Sterimol/B2: 2.48757	Sterimol/B3: 3.99513
Sterimol/B4: 4.91763	Sterimol/L: 14.8309

Surface and Volume Properties
Accessible surface: 440.384	Positive charged surface: 249.723	Negative charged surface: 190.661	Volume: 205.25
Hydrophobic surface: 261.338	Hydrophilic surface: 179.046

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02351358
NCID-ZINC01727836