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MMsINC code: MMs02846383

Type: Ionized
Formula: C₁₉H₂₀NO₃+

SMILES:

O1CC[NH+](CC1)Cc1cc2c(cc1OC)-c1c(cccc1)C2=O

InChI:

InChI=1/C19H19NO3/c1-22-18-11-16-14-4-2-3-5-15(14)19(21)17(16)10-13(18)12-20-6-8-23-9-7-20/h2-5,10-11H,6-9,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7915 kcal/mol

Physical Properties
Molecular Weight: 310.373 g/mol	logS: -4.42749	SlogP: 1.5881	Reactive groups: 0

Topological Properties
Globularity: 0.0737726	Sterimol/B1: 2.02271	Sterimol/B2: 2.97271	Sterimol/B3: 5.16541
Sterimol/B4: 7.9289	Sterimol/L: 16.6722

Surface and Volume Properties
Accessible surface: 547.009	Positive charged surface: 395.33	Negative charged surface: 140.995	Volume: 307.875
Hydrophobic surface: 472.827	Hydrophilic surface: 74.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02846382
PUBCHEM-ZINC02006254