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MMsINC code: MMs02311428

Type: Ionized
Formula: C₁₈H₂₀NO₃+

SMILES:

O(C)c1ccc2c(-c3cc(O)cc4CC[NH+](C(C2)c34)C)c1O

InChI:

InChI=1/C18H19NO3/c1-19-6-5-11-7-12(20)9-13-16(11)14(19)8-10-3-4-15(22-2)18(21)17(10)13/h3-4,7,9,14,20-21H,5-6,8H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5171 kcal/mol

Physical Properties
Molecular Weight: 298.362 g/mol	logS: -3.35254	SlogP: 1.53684	Reactive groups: 0

Topological Properties
Globularity: 0.0451995	Sterimol/B1: 2.06021	Sterimol/B2: 2.99589	Sterimol/B3: 3.54009
Sterimol/B4: 9.42198	Sterimol/L: 14.5649

Surface and Volume Properties
Accessible surface: 507.073	Positive charged surface: 392.753	Negative charged surface: 106.956	Volume: 289.75
Hydrophobic surface: 389.872	Hydrophilic surface: 117.201

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:

MMs02311427
NCID-ZINC01676203