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MMsINC code: MMs01082684

Type: Ionized
Formula: C₂₁H₂₃N₂O₄+

SMILES:

O(C(=O)CCC(OCc1ccccc1)=O)c1cc2c([nH]cc2CC[NH3+])cc1

InChI:

InChI=1/C21H22N2O4/c22-11-10-16-13-23-19-7-6-17(12-18(16)19)27-21(25)9-8-20(24)26-14-15-4-2-1-3-5-15/h1-7,12-13,23H,8-11,14,22H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5264 kcal/mol

Physical Properties
Molecular Weight: 367.425 g/mol	logS: -3.66285	SlogP: 2.64767	Reactive groups: 1

Topological Properties
Globularity: 0.0353609	Sterimol/B1: 2.87162	Sterimol/B2: 4.26138	Sterimol/B3: 4.78437
Sterimol/B4: 7.25201	Sterimol/L: 20.0229

Surface and Volume Properties
Accessible surface: 707.647	Positive charged surface: 465.71	Negative charged surface: 236.086	Volume: 363
Hydrophobic surface: 501.918	Hydrophilic surface: 205.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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

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Parent related molecule:

MMs01082683
CHEMSTAR-ZINC03018442