MMsINC Database Search


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MMsINC code: MMs02260430

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(CC(OCC)=O)c1cc(ccc1)C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1373 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -2.42276	SlogP: 0.7274	Reactive groups: 1

Topological Properties
Globularity: 0.00954419	Sterimol/B1: 2.37534	Sterimol/B2: 2.37604	Sterimol/B3: 4.17568
Sterimol/B4: 4.40624	Sterimol/L: 16.5453

Surface and Volume Properties
Accessible surface: 461.505	Positive charged surface: 293.623	Negative charged surface: 167.881	Volume: 208.875
Hydrophobic surface: 281.857	Hydrophilic surface: 179.648

Pharmacophoric Properties
Hydrogen bond donors: 1	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.