MMsINC Database Search


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MMsINC code: MMs03533245

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO

SMILES:

Clc1cccc(Cl)c1\C=C/C(=O)NC(CC)C

InChI:

InChI=1/C13H15Cl2NO/c1-3-9(2)16-13(17)8-7-10-11(14)5-4-6-12(10)15/h4-9H,3H2,1-2H3,(H,16,17)/b8-7-/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2421 kcal/mol

Physical Properties
Molecular Weight: 272.175 g/mol	logS: -4.3616	SlogP: 3.9213	Reactive groups: 0

Topological Properties
Globularity: 0.19693	Sterimol/B1: 3.11656	Sterimol/B2: 3.14908	Sterimol/B3: 5.26613
Sterimol/B4: 5.807	Sterimol/L: 12.4472

Surface and Volume Properties
Accessible surface: 477.488	Positive charged surface: 255.185	Negative charged surface: 222.304	Volume: 250.5
Hydrophobic surface: 420.168	Hydrophilic surface: 57.32

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