MMsINC Database Search


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MMsINC code: MMs00013907

Type: Neutral
Formula: C₉H₈Cl₂O

SMILES:

Clc1cccc(Cl)c1CC(=O)C

InChI:

InChI=1/C9H8Cl2O/c1-6(12)5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.265 kcal/mol

Physical Properties
Molecular Weight: 203.068 g/mol	logS: -3.2272	SlogP: 3.12487	Reactive groups: 1

Topological Properties
Globularity: 0.0843076	Sterimol/B1: 2.92641	Sterimol/B2: 3.22958	Sterimol/B3: 4.74463
Sterimol/B4: 4.74621	Sterimol/L: 10.9829

Surface and Volume Properties
Accessible surface: 373.359	Positive charged surface: 153.967	Negative charged surface: 219.392	Volume: 175.875
Hydrophobic surface: 345.957	Hydrophilic surface: 27.402

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.