MMsINC Database Search


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MMsINC code: MMs03512648

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO

SMILES:

Clc1cc(ccc1Cl)\C=C\C(=O)N(CC)CC

InChI:

InChI=1/C13H15Cl2NO/c1-3-16(4-2)13(17)8-6-10-5-7-11(14)12(15)9-10/h5-9H,3-4H2,1-2H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5665 kcal/mol

Physical Properties
Molecular Weight: 272.175 g/mol	logS: -4.05384	SlogP: 3.875	Reactive groups: 0

Topological Properties
Globularity: 0.0524471	Sterimol/B1: 2.25709	Sterimol/B2: 2.78074	Sterimol/B3: 3.98083
Sterimol/B4: 6.04135	Sterimol/L: 15.4302

Surface and Volume Properties
Accessible surface: 494.406	Positive charged surface: 237.159	Negative charged surface: 257.246	Volume: 254
Hydrophobic surface: 421.937	Hydrophilic surface: 72.469

Pharmacophoric Properties
Hydrogen bond donors: 0	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.