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MMsINC code: MMs01974928

Type: Ionized
Formula: C₁₈H₂₀NO₃+

SMILES:

O1c2c(cc(CC)c(O)c2C[NH+](C)C)-c2c(cccc2)C1=O

InChI:

InChI=1/C18H19NO3/c1-4-11-9-14-12-7-5-6-8-13(12)18(21)22-17(14)15(16(11)20)10-19(2)3/h5-9,20H,4,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.905 kcal/mol

Physical Properties
Molecular Weight: 298.362 g/mol	logS: -4.85236	SlogP: 2.06507	Reactive groups: 0

Topological Properties
Globularity: 0.0694823	Sterimol/B1: 2.5495	Sterimol/B2: 2.78173	Sterimol/B3: 3.92695
Sterimol/B4: 9.37363	Sterimol/L: 14.8169

Surface and Volume Properties
Accessible surface: 535.242	Positive charged surface: 374.687	Negative charged surface: 151.114	Volume: 297.625
Hydrophobic surface: 394.491	Hydrophilic surface: 140.751

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

search links for this molecule:

Parent related molecule:

MMs01974927
IFLAB-ZINC00137932