MMsINC Database Search


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MMsINC code: MMs02657527

Type: Neutral
Formula: C₁₂H₁₀ClNO

SMILES:

Clc1ncccc1OCc1ccccc1

InChI:

InChI=1/C12H10ClNO/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9697 kcal/mol

Physical Properties
Molecular Weight: 219.671 g/mol	logS: -2.99057	SlogP: 3.5804	Reactive groups: 0

Topological Properties
Globularity: 0.097405	Sterimol/B1: 3.55836	Sterimol/B2: 3.61447	Sterimol/B3: 3.63626
Sterimol/B4: 4.94673	Sterimol/L: 14.1032

Surface and Volume Properties
Accessible surface: 435.306	Positive charged surface: 222.431	Negative charged surface: 212.876	Volume: 207.75
Hydrophobic surface: 408.047	Hydrophilic surface: 27.259

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.