MMsINC Database Search


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MMsINC code: MMs03623871

Type: Neutral
Formula: C₁₄H₁₇N₂O₄+

SMILES:

[OH+]=C1NC(CN1C(=O)CCc1ccccc1)C(OC)=O

InChI:

InChI=1/C14H16N2O4/c1-20-13(18)11-9-16(14(19)15-11)12(17)8-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,19)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3137 kcal/mol

Physical Properties
Molecular Weight: 277.3 g/mol	logS: -2.08243	SlogP: -0.32773	Reactive groups: 0

Topological Properties
Globularity: 0.07482	Sterimol/B1: 2.57876	Sterimol/B2: 3.09316	Sterimol/B3: 4.23846
Sterimol/B4: 4.55428	Sterimol/L: 17.4099

Surface and Volume Properties
Accessible surface: 523.641	Positive charged surface: 373.933	Negative charged surface: 149.708	Volume: 259.75
Hydrophobic surface: 381.65	Hydrophilic surface: 141.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.