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MMsINC code: MMs00869387

Type: Ionized
Formula: C₂₅H₂₃ClNO₃+

SMILES:

Clc1ccccc1C1=COc2c(ccc(O)c2C[NH+](Cc2ccccc2)CC)C1=O

InChI:

InChI=1/C25H22ClNO3/c1-2-27(14-17-8-4-3-5-9-17)15-20-23(28)13-12-19-24(29)21(16-30-25(19)20)18-10-6-7-11-22(18)26/h3-13,16,28H,2,14-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6481 kcal/mol

Physical Properties
Molecular Weight: 420.916 g/mol	logS: -6.57379	SlogP: 4.7996	Reactive groups: 1

Topological Properties
Globularity: 0.119944	Sterimol/B1: 2.51088	Sterimol/B2: 3.2443	Sterimol/B3: 5.99849
Sterimol/B4: 9.16026	Sterimol/L: 18.0408

Surface and Volume Properties
Accessible surface: 685.327	Positive charged surface: 394.422	Negative charged surface: 290.905	Volume: 405.375
Hydrophobic surface: 604.786	Hydrophilic surface: 80.541

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

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Parent related molecule:

MMs00869386
CHEMDIV-ZINC01913303