MMsINC Database Search


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MMsINC code: MMs00604248

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

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

InChI:

InChI=1/C11H13NO4/c1-2-15-11(13)8-16-10-6-4-3-5-9(10)7-12-14/h3-7,14H,2,8H2,1H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4216 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.99197	SlogP: 1.4366	Reactive groups: 1

Topological Properties
Globularity: 0.0134036	Sterimol/B1: 2.37686	Sterimol/B2: 2.38019	Sterimol/B3: 4.15526
Sterimol/B4: 6.33782	Sterimol/L: 14.651

Surface and Volume Properties
Accessible surface: 462.277	Positive charged surface: 312.319	Negative charged surface: 149.958	Volume: 209.5
Hydrophobic surface: 315.54	Hydrophilic surface: 146.737

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.