MMsINC Database Search


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MMsINC code: MMs01678305

Type: Neutral
Formula: C₁₂H₁₀ClNO₂

SMILES:

Clc1ccc(cc1)COc1[n+]([O-])cccc1

InChI:

InChI=1/C12H10ClNO2/c13-11-6-4-10(5-7-11)9-16-12-3-1-2-8-14(12)15/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4854 kcal/mol

Physical Properties
Molecular Weight: 235.67 g/mol	logS: -3.32386	SlogP: 2.8188	Reactive groups: 0

Topological Properties
Globularity: 0.0884032	Sterimol/B1: 2.64647	Sterimol/B2: 3.61512	Sterimol/B3: 3.62193
Sterimol/B4: 5.09775	Sterimol/L: 15.2629

Surface and Volume Properties
Accessible surface: 444.61	Positive charged surface: 198.963	Negative charged surface: 245.646	Volume: 212.75
Hydrophobic surface: 413.365	Hydrophilic surface: 31.245

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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.