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MMsINC code: MMs03680811

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O=C1Nc2cc(ccc2NC1C(CC)C)C(O)=O

InChI:

InChI=1/C13H16N2O3/c1-3-7(2)11-12(16)15-10-6-8(13(17)18)4-5-9(10)14-11/h4-7,11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t7-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9985 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.74764	SlogP: 2.1635	Reactive groups: 0

Topological Properties
Globularity: 0.157711	Sterimol/B1: 2.15876	Sterimol/B2: 3.35838	Sterimol/B3: 4.71101
Sterimol/B4: 5.38086	Sterimol/L: 13.6226

Surface and Volume Properties
Accessible surface: 452.389	Positive charged surface: 287.022	Negative charged surface: 165.367	Volume: 234.625
Hydrophobic surface: 235.674	Hydrophilic surface: 216.715

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03680812
PUBCHEM-ZINC06350853