MMsINC Database Search


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MMsINC code: MMs02321882

Type: Neutral
Formula: C₉H₁₁Cl₂NO

SMILES:

Clc1cc(Cl)ccc1CC(NO)C

InChI:

InChI=1/C9H11Cl2NO/c1-6(12-13)4-7-2-3-8(10)5-9(7)11/h2-3,5-6,12-13H,4H2,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3324 kcal/mol

Physical Properties
Molecular Weight: 220.099 g/mol	logS: -2.71045	SlogP: 2.90317	Reactive groups: 0

Topological Properties
Globularity: 0.0989664	Sterimol/B1: 3.03203	Sterimol/B2: 3.03814	Sterimol/B3: 4.27804
Sterimol/B4: 4.83728	Sterimol/L: 12.2434

Surface and Volume Properties
Accessible surface: 396.374	Positive charged surface: 183.214	Negative charged surface: 213.16	Volume: 194.5
Hydrophobic surface: 310.237	Hydrophilic surface: 86.137

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.