MMsINC Database Search


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MMsINC code: MMs01447125

Type: Neutral
Formula: C₁₀H₉Cl₂NO₂

SMILES:

Clc1cc(cc(Cl)c1O)C(=O)NCC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9041 kcal/mol

Physical Properties
Molecular Weight: 246.093 g/mol	logS: -3.13387	SlogP: 2.6148	Reactive groups: 0

Topological Properties
Globularity: 0.0257985	Sterimol/B1: 2.28037	Sterimol/B2: 3.16669	Sterimol/B3: 4.52288
Sterimol/B4: 4.62704	Sterimol/L: 13.6469

Surface and Volume Properties
Accessible surface: 441.36	Positive charged surface: 188.615	Negative charged surface: 252.745	Volume: 208
Hydrophobic surface: 295.985	Hydrophilic surface: 145.375

Pharmacophoric Properties
Hydrogen bond donors: 2	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.