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MMsINC code: MMs03285150

Type: Neutral
Formula: C₂₅H₁₉ClNO₂+

SMILES:

Clc1ccc(cc1)C[n+]1c(cc(cc1C(O)=O)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H18ClNO2/c26-22-13-11-18(12-14-22)17-27-23(20-9-5-2-6-10-20)15-21(16-24(27)25(28)29)19-7-3-1-4-8-19/h1-16H,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.615 kcal/mol

Physical Properties
Molecular Weight: 400.885 g/mol	logS: -7.44243	SlogP: 5.9744	Reactive groups: 0

Topological Properties
Globularity: 0.155016	Sterimol/B1: 4.72995	Sterimol/B2: 5.02135	Sterimol/B3: 5.93886
Sterimol/B4: 6.00618	Sterimol/L: 15.8564

Surface and Volume Properties
Accessible surface: 628.101	Positive charged surface: 291.895	Negative charged surface: 323.794	Volume: 379.25
Hydrophobic surface: 543.516	Hydrophilic surface: 84.585

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03285151
PUBCHEM-ZINC05490493