MMsINC Database Search


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MMsINC code: MMs02227153

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)NCCC(=O)N

InChI:

InChI=1/C11H14N2O3/c12-10(14)6-7-13-11(15)16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.1861 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -1.76831	SlogP: 1.0546	Reactive groups: 0

Topological Properties
Globularity: 0.0551354	Sterimol/B1: 2.16413	Sterimol/B2: 3.61697	Sterimol/B3: 3.62155
Sterimol/B4: 4.67818	Sterimol/L: 16.5731

Surface and Volume Properties
Accessible surface: 470.501	Positive charged surface: 303.976	Negative charged surface: 166.525	Volume: 212.625
Hydrophobic surface: 291.449	Hydrophilic surface: 179.052

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