MMsINC Database Search


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MMsINC code: MMs02257836

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

OC(CC(=O)N)CNC(=O)c1ccccc1

InChI:

InChI=1/C11H14N2O3/c12-10(15)6-9(14)7-13-11(16)8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H2,12,15)(H,13,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0854 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -1.48895	SlogP: -0.3473	Reactive groups: 0

Topological Properties
Globularity: 0.0233362	Sterimol/B1: 2.34461	Sterimol/B2: 3.35467	Sterimol/B3: 3.42441
Sterimol/B4: 4.75924	Sterimol/L: 15.5302

Surface and Volume Properties
Accessible surface: 451.058	Positive charged surface: 278.536	Negative charged surface: 172.522	Volume: 210.625
Hydrophobic surface: 265.038	Hydrophilic surface: 186.02

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