MMsINC Database Search


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MMsINC code: MMs00480827

Type: Neutral
Formula: C₈H₉Cl₂NO

SMILES:

Clc1cc(Cl)ccc1C(NO)C

InChI:

InChI=1/C8H9Cl2NO/c1-5(11-12)7-3-2-6(9)4-8(7)10/h2-5,11-12H,1H3/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3312 kcal/mol

Physical Properties
Molecular Weight: 206.072 g/mol	logS: -2.64898	SlogP: 3.1287	Reactive groups: 0

Topological Properties
Globularity: 0.123582	Sterimol/B1: 2.34335	Sterimol/B2: 3.70634	Sterimol/B3: 3.97032
Sterimol/B4: 4.87113	Sterimol/L: 11.7053

Surface and Volume Properties
Accessible surface: 380.714	Positive charged surface: 160.893	Negative charged surface: 219.821	Volume: 176.25
Hydrophobic surface: 282.719	Hydrophilic surface: 97.995

Pharmacophoric Properties
Hydrogen bond donors: 2	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.