MMsINC Database Search


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MMsINC code: MMs00618670

Type: Neutral
Formula: C₉H₈Cl₂O₂

SMILES:

Clc1cc(cc(Cl)c1OCC)C=O

InChI:

InChI=1/C9H8Cl2O2/c1-2-13-9-7(10)3-6(5-12)4-8(9)11/h3-5H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1626 kcal/mol

Physical Properties
Molecular Weight: 219.067 g/mol	logS: -3.23716	SlogP: 3.2046	Reactive groups: 1

Topological Properties
Globularity: 0.0337491	Sterimol/B1: 2.53644	Sterimol/B2: 2.5614	Sterimol/B3: 4.73541
Sterimol/B4: 4.76697	Sterimol/L: 12.3185

Surface and Volume Properties
Accessible surface: 393.793	Positive charged surface: 186.703	Negative charged surface: 207.09	Volume: 185
Hydrophobic surface: 300.879	Hydrophilic surface: 92.914

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.