MMsINC Database Search


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MMsINC code: MMs02846698

Type: Neutral
Formula: C₁₀H₉Cl₂NO₂

SMILES:

Clc1cc(cc(Cl)c1OCC=C)C(=O)N

InChI:

InChI=1/C10H9Cl2NO2/c1-2-3-15-9-7(11)4-6(10(13)14)5-8(9)12/h2,4-5H,1,3H2,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5323 kcal/mol

Physical Properties
Molecular Weight: 246.093 g/mol	logS: -3.65219	SlogP: 2.6571	Reactive groups: 0

Topological Properties
Globularity: 0.0271004	Sterimol/B1: 2.24492	Sterimol/B2: 3.17031	Sterimol/B3: 4.42404
Sterimol/B4: 5.02772	Sterimol/L: 14.2784

Surface and Volume Properties
Accessible surface: 428.153	Positive charged surface: 187.678	Negative charged surface: 240.475	Volume: 208.25
Hydrophobic surface: 262.247	Hydrophilic surface: 165.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.