MMsINC Database Search


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MMsINC code: MMs00349300

Type: Ionized
Formula: C₁₇H₂₃N₂O₅+

SMILES:

O(C)c1cc(ccc1)C\1N(CC[NH2+]CCO)C(=O)C(=O)/C/1=C(\O)/C

InChI:

InChI=1/C17H22N2O5/c1-11(21)14-15(12-4-3-5-13(10-12)24-2)19(17(23)16(14)22)8-6-18-7-9-20/h3-5,10,15,18,20-21H,6-9H2,1-2H3/p+1/b14-11+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8641 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -1.69245	SlogP: -0.3692	Reactive groups: 1

Topological Properties
Globularity: 0.123901	Sterimol/B1: 2.30133	Sterimol/B2: 2.67333	Sterimol/B3: 5.39747
Sterimol/B4: 10.6834	Sterimol/L: 14.3039

Surface and Volume Properties
Accessible surface: 606.154	Positive charged surface: 432.978	Negative charged surface: 173.176	Volume: 325.25
Hydrophobic surface: 416.085	Hydrophilic surface: 190.069

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00349293
ASINEX-ZINC04535641