MMsINC Database Search


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MMsINC code: MMs01081959

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO

SMILES:

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

InChI:

InChI=1/C13H15Cl2NO/c1-9(2)8-16-13(17)7-6-10-11(14)4-3-5-12(10)15/h3-7,9H,8H2,1-2H3,(H,16,17)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7521 kcal/mol

Physical Properties
Molecular Weight: 272.175 g/mol	logS: -4.23616	SlogP: 3.7788	Reactive groups: 0

Topological Properties
Globularity: 0.0279659	Sterimol/B1: 2.61683	Sterimol/B2: 2.96874	Sterimol/B3: 3.13001
Sterimol/B4: 6.45776	Sterimol/L: 15.8581

Surface and Volume Properties
Accessible surface: 508.308	Positive charged surface: 260.393	Negative charged surface: 247.915	Volume: 250.5
Hydrophobic surface: 421.624	Hydrophilic surface: 86.684

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.