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MAYBRIDGE-ZINC04336475

MMsINC code: MMs02168682

Type: Ionized
Formula: C₁₉H₃₁N₂O₇+

SMILES:

O1C(CO)C(O)C(O)C(O)C1Nc1ccc(cc1)C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C19H30N2O7/c1-3-21(4-2)9-10-27-19(26)12-5-7-13(8-6-12)20-18-17(25)16(24)15(23)14(11-22)28-18/h5-8,14-18,20,22-25H,3-4,9-11H2,1-2H3/p+1/t14-,15-,16+,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8777 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.464 g/mol	logS: -1.45304	SlogP: -2.0201	Reactive groups: 0

Topological Properties
Globularity: 0.0730011	Sterimol/B1: 3.54402	Sterimol/B2: 4.62787	Sterimol/B3: 4.63616
Sterimol/B4: 5.83289	Sterimol/L: 18.2861

Surface and Volume Properties
Accessible surface: 689.395	Positive charged surface: 498.984	Negative charged surface: 190.411	Volume: 384
Hydrophobic surface: 432.206	Hydrophilic surface: 257.189

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02168681
MAYBRIDGE-ZINC04336475