MMsINC Database Search


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MMsINC code: MMs02094826

Type: Neutral
Formula: C₁₆H₁₇ClNO₂+

SMILES:

Clc1cc(ccc1)C[n+]1ccccc1CC(OCC)=O

InChI:

InChI=1/C16H17ClNO2/c1-2-20-16(19)11-15-8-3-4-9-18(15)12-13-6-5-7-14(17)10-13/h3-10H,2,11-12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8041 kcal/mol

Physical Properties
Molecular Weight: 290.77 g/mol	logS: -3.42188	SlogP: 3.04777	Reactive groups: 1

Topological Properties
Globularity: 0.10336	Sterimol/B1: 3.13198	Sterimol/B2: 3.6586	Sterimol/B3: 4.69323
Sterimol/B4: 7.75203	Sterimol/L: 15.0032

Surface and Volume Properties
Accessible surface: 540.723	Positive charged surface: 318.397	Negative charged surface: 222.326	Volume: 281
Hydrophobic surface: 473.649	Hydrophilic surface: 67.074

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.