MMsINC Database Search


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MMsINC code: MMs00466950

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

OC(=O)C(NC(=O)CN)Cc1ccccc1

InChI:

InChI=1/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7846 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -1.27968	SlogP: -0.24283	Reactive groups: 0

Topological Properties
Globularity: 0.151078	Sterimol/B1: 2.74492	Sterimol/B2: 3.11234	Sterimol/B3: 3.70255
Sterimol/B4: 7.48934	Sterimol/L: 11.2662

Surface and Volume Properties
Accessible surface: 441.537	Positive charged surface: 275.432	Negative charged surface: 166.105	Volume: 210.75
Hydrophobic surface: 255.193	Hydrophilic surface: 186.344

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.