MMsINC Database Search


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MMsINC code: MMs00306481

Type: Ionized
Formula: C₁₆H₂₁N₂O₅+

SMILES:

OC1=C(C(=O)C)C(N(CC[NH2+]CCO)C1=O)c1ccc(O)cc1

InChI:

InChI=1/C16H20N2O5/c1-10(20)13-14(11-2-4-12(21)5-3-11)18(16(23)15(13)22)8-6-17-7-9-19/h2-5,14,17,19,21-22H,6-9H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8864 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -1.28012	SlogP: -0.6722	Reactive groups: 1

Topological Properties
Globularity: 0.168045	Sterimol/B1: 1.969	Sterimol/B2: 3.70818	Sterimol/B3: 6.12276
Sterimol/B4: 8.1405	Sterimol/L: 14.3729

Surface and Volume Properties
Accessible surface: 574.335	Positive charged surface: 391.513	Negative charged surface: 182.822	Volume: 301.625
Hydrophobic surface: 336.947	Hydrophilic surface: 237.388

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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:

MMs00306475
ASINEX-ZINC04127481