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MMsINC code: MMs00601630

Type: Ionized
Formula: C₁₉H₂₄NO₃+

SMILES:

O(C)c1cc2c(cc1OC)CC[NH+](C)C2c1cc(OC)ccc1

InChI:

InChI=1/C19H23NO3/c1-20-9-8-13-11-17(22-3)18(23-4)12-16(13)19(20)14-6-5-7-15(10-14)21-2/h5-7,10-12,19H,8-9H2,1-4H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4079 kcal/mol

Physical Properties
Molecular Weight: 314.405 g/mol	logS: -3.33485	SlogP: 1.96807	Reactive groups: 0

Topological Properties
Globularity: 0.111544	Sterimol/B1: 2.51382	Sterimol/B2: 2.72312	Sterimol/B3: 5.4196
Sterimol/B4: 9.82314	Sterimol/L: 16.0108

Surface and Volume Properties
Accessible surface: 582.82	Positive charged surface: 493.67	Negative charged surface: 89.1497	Volume: 325.25
Hydrophobic surface: 528.419	Hydrophilic surface: 54.401

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00601629
CHEMBRIDGE-ZINC00287909