MMsINC Database Search


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MMsINC code: MMs02303265

Type: Neutral
Formula: C₁₄H₁₃ClNO₂+

SMILES:

Clc1[n+](cccc1)CC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C14H13ClNO2/c1-18-12-7-5-11(6-8-12)13(17)10-16-9-3-2-4-14(16)15/h2-9H,10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4699 kcal/mol

Physical Properties
Molecular Weight: 262.716 g/mol	logS: -3.19154	SlogP: 2.7854	Reactive groups: 0

Topological Properties
Globularity: 0.060463	Sterimol/B1: 2.30925	Sterimol/B2: 3.60935	Sterimol/B3: 4.34786
Sterimol/B4: 4.78154	Sterimol/L: 16.2313

Surface and Volume Properties
Accessible surface: 481.103	Positive charged surface: 278.944	Negative charged surface: 202.158	Volume: 244.625
Hydrophobic surface: 425.287	Hydrophilic surface: 55.816

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