MMsINC Database Search


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MMsINC code: MMs00431660

Type: Neutral
Formula: C₁₈H₁₅ClNO+

SMILES:

Clc1ccc(cc1)-c1oc(cc1)\C=C\c1[n+](cccc1)C

InChI:

InChI=1/C18H15ClNO/c1-20-13-3-2-4-16(20)9-10-17-11-12-18(21-17)14-5-7-15(19)8-6-14/h2-13H,1H3/q+1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7455 kcal/mol

Physical Properties
Molecular Weight: 296.777 g/mol	logS: -5.2776	SlogP: 4.9541	Reactive groups: 0

Topological Properties
Globularity: 0.00418606	Sterimol/B1: 2.08427	Sterimol/B2: 2.26871	Sterimol/B3: 2.60381
Sterimol/B4: 7.4682	Sterimol/L: 17.9299

Surface and Volume Properties
Accessible surface: 554.142	Positive charged surface: 301.827	Negative charged surface: 252.315	Volume: 290
Hydrophobic surface: 507.776	Hydrophilic surface: 46.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.