MMsINC Database Search


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MMsINC code: MMs02322449

Type: Neutral
Formula: C₉H₉ClO₂

SMILES:

Clc1ccccc1OCC1OC1

InChI:

InChI=1/C9H9ClO2/c10-8-3-1-2-4-9(8)12-6-7-5-11-7/h1-4,7H,5-6H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7633 kcal/mol

Physical Properties
Molecular Weight: 184.622 g/mol	logS: -2.46103	SlogP: 2.1176	Reactive groups: 1

Topological Properties
Globularity: 0.020251	Sterimol/B1: 2.3442	Sterimol/B2: 2.54663	Sterimol/B3: 2.95452
Sterimol/B4: 6.47588	Sterimol/L: 12.3904

Surface and Volume Properties
Accessible surface: 380.42	Positive charged surface: 176.291	Negative charged surface: 204.129	Volume: 167
Hydrophobic surface: 348.195	Hydrophilic surface: 32.225

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.