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MMsINC code: MMs03493669

Type: Ionized
Formula: C₁₆H₂₀NO₃+

SMILES:

O(C)c1cc2c(cc1O)C13C([NH+](CC1)C2)CC(O)C=C3

InChI:

InChI=1/C16H19NO3/c1-20-14-6-10-9-17-5-4-16(12(10)8-13(14)19)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/p+1/t11-,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.789 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -1.85786	SlogP: 0.3966	Reactive groups: 0

Topological Properties
Globularity: 0.237026	Sterimol/B1: 2.97524	Sterimol/B2: 4.30434	Sterimol/B3: 4.50552
Sterimol/B4: 5.19689	Sterimol/L: 13.6424

Surface and Volume Properties
Accessible surface: 478.317	Positive charged surface: 386.51	Negative charged surface: 91.8068	Volume: 267.5
Hydrophobic surface: 336.393	Hydrophilic surface: 141.924

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03493668
PUBCHEM-ZINC06017799