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MMsINC code: MMs00057466

Type: Neutral
Formula: C₁₅H₁₃ClNO+

SMILES:

Clc1ccc(cc1)C(=O)\C=C\[n+]1cc(ccc1)C

InChI:

InChI=1/C15H13ClNO/c1-12-3-2-9-17(11-12)10-8-15(18)13-4-6-14(16)7-5-13/h2-11H,1H3/q+1/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2154 kcal/mol

Physical Properties
Molecular Weight: 258.728 g/mol	logS: -3.26294	SlogP: 3.28952	Reactive groups: 1

Topological Properties
Globularity: 0.00381237	Sterimol/B1: 2.36972	Sterimol/B2: 2.52986	Sterimol/B3: 3.41726
Sterimol/B4: 5.22531	Sterimol/L: 16.9077

Surface and Volume Properties
Accessible surface: 497.709	Positive charged surface: 260.775	Negative charged surface: 236.934	Volume: 247.875
Hydrophobic surface: 414.931	Hydrophilic surface: 82.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.