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MMsINC code: MMs02642517

Type: Ionized
Formula: C₂₀H₂₂NO₃+

SMILES:

o1cc(c2c1ccc(O)c2C[NH+](CC)CC)C(=O)c1ccccc1

InChI:

InChI=1/C20H21NO3/c1-3-21(4-2)12-15-17(22)10-11-18-19(15)16(13-24-18)20(23)14-8-6-5-7-9-14/h5-11,13,22H,3-4,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2189 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -5.04255	SlogP: 3.0605	Reactive groups: 0

Topological Properties
Globularity: 0.182751	Sterimol/B1: 2.37001	Sterimol/B2: 2.527	Sterimol/B3: 6.40561
Sterimol/B4: 9.38743	Sterimol/L: 14.3134

Surface and Volume Properties
Accessible surface: 562.233	Positive charged surface: 353.231	Negative charged surface: 205.841	Volume: 328.125
Hydrophobic surface: 454.691	Hydrophilic surface: 107.542

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:

MMs02642516
PUBCHEM-ZINC00227249