MMsINC Database Search


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MMsINC code: MMs01225913

Type: Neutral
Formula: C₉H₉Cl₂NO

SMILES:

Clc1cc(ccc1)CNC(=O)CCl

InChI:

InChI=1/C9H9Cl2NO/c10-5-9(13)12-6-7-2-1-3-8(11)4-7/h1-4H,5-6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7258 kcal/mol

Physical Properties
Molecular Weight: 218.083 g/mol	logS: -3.03058	SlogP: 2.4614	Reactive groups: 1

Topological Properties
Globularity: 0.102192	Sterimol/B1: 2.41854	Sterimol/B2: 2.70676	Sterimol/B3: 3.53038
Sterimol/B4: 5.93774	Sterimol/L: 13.4525

Surface and Volume Properties
Accessible surface: 414.898	Positive charged surface: 184.693	Negative charged surface: 230.205	Volume: 189.375
Hydrophobic surface: 290.161	Hydrophilic surface: 124.737

Pharmacophoric Properties
Hydrogen bond donors: 1	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.