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MMsINC code: MMs03493639

Type: Ionized
Formula: C₁₈H₂₀NO₄+

SMILES:

O(C)c1cc2C3[NH+](CCc2cc1O)Cc1cc(O)c(O)cc1C3

InChI:

InChI=1/C18H19NO4/c1-23-18-8-13-10(5-17(18)22)2-3-19-9-12-7-16(21)15(20)6-11(12)4-14(13)19/h5-8,14,20-22H,2-4,9H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7452 kcal/mol

Physical Properties
Molecular Weight: 314.361 g/mol	logS: -2.33211	SlogP: 1.41224	Reactive groups: 0

Topological Properties
Globularity: 0.0394673	Sterimol/B1: 2.24798	Sterimol/B2: 2.5553	Sterimol/B3: 3.45705
Sterimol/B4: 8.4184	Sterimol/L: 15.5577

Surface and Volume Properties
Accessible surface: 535.384	Positive charged surface: 389.865	Negative charged surface: 145.519	Volume: 296.625
Hydrophobic surface: 384.241	Hydrophilic surface: 151.143

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs03493638
PUBCHEM-ZINC06017773