MMsINC Database Search


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MMsINC code: MMs00752498

Type: Neutral
Formula: C₁₈H₁₅ClNO+

SMILES:

Clc1ccc(cc1)C(=O)C([n+]1c2c(cccc2)ccc1)C

InChI:

InChI=1/C18H15ClNO/c1-13(18(21)15-8-10-16(19)11-9-15)20-12-4-6-14-5-2-3-7-17(14)20/h2-13H,1H3/q+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.882 kcal/mol

Physical Properties
Molecular Weight: 296.777 g/mol	logS: -5.00379	SlogP: 4.3201	Reactive groups: 0

Topological Properties
Globularity: 0.127945	Sterimol/B1: 2.2514	Sterimol/B2: 3.27882	Sterimol/B3: 5.65998
Sterimol/B4: 6.58774	Sterimol/L: 15.1504

Surface and Volume Properties
Accessible surface: 516.539	Positive charged surface: 245.436	Negative charged surface: 266.243	Volume: 284.375
Hydrophobic surface: 463.589	Hydrophilic surface: 52.95

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