MMsINC Database Search


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MMsINC code: MMs00480828

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1277 kcal/mol

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

Topological Properties
Globularity: 0.211358	Sterimol/B1: 2.33321	Sterimol/B2: 2.75973	Sterimol/B3: 4.64252
Sterimol/B4: 5.79654	Sterimol/L: 11.1561

Surface and Volume Properties
Accessible surface: 373.924	Positive charged surface: 164.628	Negative charged surface: 209.297	Volume: 175.25
Hydrophobic surface: 284.712	Hydrophilic surface: 89.212

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.