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MMsINC code: MMs02901714

Type: Ionized
Formula: C₁₇H₂₂NO₅+

SMILES:

O(C(=O)c1cc(O)ccc1)C1CC2[NH+](C(CC2)C1C(OC)=O)C

InChI:

InChI=1/C17H21NO5/c1-18-11-6-7-13(18)15(17(21)22-2)14(9-11)23-16(20)10-4-3-5-12(19)8-10/h3-5,8,11,13-15,19H,6-7,9H2,1-2H3/p+1/t11-,13+,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7581 kcal/mol

Physical Properties
Molecular Weight: 320.365 g/mol	logS: -2.3458	SlogP: 0.1562	Reactive groups: 0

Topological Properties
Globularity: 0.180135	Sterimol/B1: 2.96627	Sterimol/B2: 3.59838	Sterimol/B3: 4.86457
Sterimol/B4: 7.54923	Sterimol/L: 14.8453

Surface and Volume Properties
Accessible surface: 534.94	Positive charged surface: 387.062	Negative charged surface: 147.878	Volume: 304.125
Hydrophobic surface: 401.693	Hydrophilic surface: 133.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs02901713
PUBCHEM-ZINC02564756