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MMsINC code: MMs01807985

Type: Ionized
Formula: C₂₁H₂₄NO₃+

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)C[NH+]1CCCCC1CCO

InChI:

InChI=1/C21H23NO3/c23-12-10-17-6-3-4-11-22(17)14-16-13-20(24)25-19-9-8-15-5-1-2-7-18(15)21(16)19/h1-2,5,7-9,13,17,23H,3-4,6,10-12,14H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9081 kcal/mol

Physical Properties
Molecular Weight: 338.427 g/mol	logS: -5.28535	SlogP: 1.962	Reactive groups: 0

Topological Properties
Globularity: 0.306212	Sterimol/B1: 2.51542	Sterimol/B2: 4.3675	Sterimol/B3: 4.49839
Sterimol/B4: 9.34688	Sterimol/L: 13.0294

Surface and Volume Properties
Accessible surface: 560.868	Positive charged surface: 363.6	Negative charged surface: 191.811	Volume: 339.875
Hydrophobic surface: 436.467	Hydrophilic surface: 124.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01807984
IBS-ZINC02224036