MMsINC Database Search


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MMsINC code: MMs01551585

Type: Ionized
Formula: C₁₆H₂₁N₂O₆+

SMILES:

O1CC[NH+](CC1)CC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C16H20N2O6/c1-22-15(20)11-3-4-12(16(21)23-2)13(9-11)17-14(19)10-18-5-7-24-8-6-18/h3-4,9H,5-8,10H2,1-2H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2087 kcal/mol

Physical Properties
Molecular Weight: 337.352 g/mol	logS: -2.51541	SlogP: -0.8866	Reactive groups: 0

Topological Properties
Globularity: 0.0543577	Sterimol/B1: 2.11428	Sterimol/B2: 3.56111	Sterimol/B3: 4.1552
Sterimol/B4: 11.074	Sterimol/L: 16.6939

Surface and Volume Properties
Accessible surface: 606.452	Positive charged surface: 482.332	Negative charged surface: 124.12	Volume: 312.625
Hydrophobic surface: 470.837	Hydrophilic surface: 135.615

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

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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Parent related molecule:

MMs01551584
ENAMINE-ZINC04747825