MMsINC Database Search


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MMsINC code: MMs00349280

Type: Ionized
Formula: C₁₇H₂₃N₂O₅+

SMILES:

O(C)c1ccc(cc1)C1N(CC[NH2+]CCO)C(=O)C(O)=C1C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9335 kcal/mol

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

Topological Properties
Globularity: 0.178967	Sterimol/B1: 1.969	Sterimol/B2: 3.09056	Sterimol/B3: 6.44037
Sterimol/B4: 9.68849	Sterimol/L: 14.5274

Surface and Volume Properties
Accessible surface: 601.23	Positive charged surface: 437.577	Negative charged surface: 163.654	Volume: 323.625
Hydrophobic surface: 401.616	Hydrophilic surface: 199.614

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:

MMs00349275
ASINEX-ZINC04535638