MMsINC Database Search


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MMsINC code: MMs00020401

Type: Neutral
Formula: C₁₀H₈Cl₂O

SMILES:

Clc1cccc(Cl)c1\C=C\C(=O)C

InChI:

InChI=1/C10H8Cl2O/c1-7(13)5-6-8-9(11)3-2-4-10(8)12/h2-6H,1H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1528 kcal/mol

Physical Properties
Molecular Weight: 215.079 g/mol	logS: -3.67155	SlogP: 3.5956	Reactive groups: 1

Topological Properties
Globularity: 0.0441871	Sterimol/B1: 2.5691	Sterimol/B2: 3.35347	Sterimol/B3: 3.95036
Sterimol/B4: 5.30289	Sterimol/L: 12.4365

Surface and Volume Properties
Accessible surface: 391.914	Positive charged surface: 161.375	Negative charged surface: 230.539	Volume: 187.25
Hydrophobic surface: 352.963	Hydrophilic surface: 38.951

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.