MMsINC Database Search


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MMsINC code: MMs03419419

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

Oc1ccccc1C(=O)NCC(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3518 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.90444	SlogP: 0.6851	Reactive groups: 1

Topological Properties
Globularity: 0.0117903	Sterimol/B1: 2.42541	Sterimol/B2: 2.48206	Sterimol/B3: 4.02301
Sterimol/B4: 4.44815	Sterimol/L: 15.6521

Surface and Volume Properties
Accessible surface: 458.768	Positive charged surface: 297.067	Negative charged surface: 161.702	Volume: 207.25
Hydrophobic surface: 305.185	Hydrophilic surface: 153.583

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.