MMsINC Database Search


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MMsINC code: MMs03277695

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO

SMILES:

Clc1cccc(Cl)c1\C=C\C(=O)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5713 kcal/mol

Physical Properties
Molecular Weight: 272.175 g/mol	logS: -4.54961	SlogP: 3.9229	Reactive groups: 0

Topological Properties
Globularity: 0.0264519	Sterimol/B1: 2.5644	Sterimol/B2: 3.42579	Sterimol/B3: 3.77004
Sterimol/B4: 5.46449	Sterimol/L: 17.1688

Surface and Volume Properties
Accessible surface: 513.154	Positive charged surface: 273.687	Negative charged surface: 239.467	Volume: 252.5
Hydrophobic surface: 437.507	Hydrophilic surface: 75.647

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.