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MMsINC code: MMs01725119

Type: Ionized
Formula: C₂₁H₂₆NO₃+

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC[NH+]1CCCCC1

InChI:

InChI=1/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0897 kcal/mol

Physical Properties
Molecular Weight: 340.443 g/mol	logS: -3.95962	SlogP: 1.846	Reactive groups: 0

Topological Properties
Globularity: 0.279521	Sterimol/B1: 2.4278	Sterimol/B2: 3.19382	Sterimol/B3: 5.65698
Sterimol/B4: 9.23877	Sterimol/L: 12.8116

Surface and Volume Properties
Accessible surface: 584.166	Positive charged surface: 404.998	Negative charged surface: 179.168	Volume: 353.125
Hydrophobic surface: 544.465	Hydrophilic surface: 39.701

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:

MMs01725118
FDA-ZINC00188746