MMsINC Database Search


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MMsINC code: MMs00024098

Type: Neutral
Formula: C₉H₆Cl₂O

SMILES:

Clc1ccccc1\C=C\C(Cl)=O

InChI:

InChI=1/C9H6Cl2O/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2563 kcal/mol

Physical Properties
Molecular Weight: 201.052 g/mol	logS: -3.75114	SlogP: 3.3841	Reactive groups: 1

Topological Properties
Globularity: 1.25328e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09896	Sterimol/B3: 2.52423
Sterimol/B4: 6.40129	Sterimol/L: 12.2144

Surface and Volume Properties
Accessible surface: 373.291	Positive charged surface: 107.802	Negative charged surface: 265.489	Volume: 172
Hydrophobic surface: 255.299	Hydrophilic surface: 117.992

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.