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MMsINC code: MMs03064444

Type: Ionized
Formula: C₁₉H₂₄NO₃+

SMILES:

O(C)c1ccc(cc1C1[NH2+]CCc2c1cc(O)c(O)c2)C(C)C

InChI:

InChI=1/C19H23NO3/c1-11(2)12-4-5-18(23-3)15(8-12)19-14-10-17(22)16(21)9-13(14)6-7-20-19/h4-5,8-11,19-22H,6-7H2,1-3H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8274 kcal/mol

Physical Properties
Molecular Weight: 314.405 g/mol	logS: -3.8836	SlogP: 2.53417	Reactive groups: 0

Topological Properties
Globularity: 0.282932	Sterimol/B1: 2.46936	Sterimol/B2: 4.28581	Sterimol/B3: 4.57925
Sterimol/B4: 9.06908	Sterimol/L: 12.5795

Surface and Volume Properties
Accessible surface: 575.055	Positive charged surface: 441.494	Negative charged surface: 133.56	Volume: 317.875
Hydrophobic surface: 416.35	Hydrophilic surface: 158.705

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03064443
PUBCHEM-ZINC03737106