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MMsINC code: MMs03492528

Type: Ionized
Formula: C₁₄H₁₅N₂O₃-

SMILES:

O(C(c1ccccc1)c1[nH]c(C)c(n1)C(=O)[O-])CC

InChI:

InChI=1/C14H16N2O3/c1-3-19-12(10-7-5-4-6-8-10)13-15-9(2)11(16-13)14(17)18/h4-8,12H,3H2,1-2H3,(H,15,16)(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7835 kcal/mol

Physical Properties
Molecular Weight: 259.285 g/mol	logS: -2.72839	SlogP: 1.30302	Reactive groups: 0

Topological Properties
Globularity: 0.210143	Sterimol/B1: 2.38367	Sterimol/B2: 3.92676	Sterimol/B3: 4.76103
Sterimol/B4: 9.06734	Sterimol/L: 13.0382

Surface and Volume Properties
Accessible surface: 501.745	Positive charged surface: 287.616	Negative charged surface: 214.129	Volume: 250.25
Hydrophobic surface: 360.176	Hydrophilic surface: 141.569

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03492527
PUBCHEM-ZINC06016470