MMsINC Database Search


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MMsINC code: MMs03301240

Type: Neutral
Formula: C₁₄H₁₄Cl₂N₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCCCl

InChI:

InChI=1/C14H14Cl2N2O2/c1-9-12(14(19)17-8-4-7-15)13(18-20-9)10-5-2-3-6-11(10)16/h2-3,5-6H,4,7-8H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8764 kcal/mol

Physical Properties
Molecular Weight: 313.184 g/mol	logS: -4.58727	SlogP: 3.66212	Reactive groups: 1

Topological Properties
Globularity: 0.147876	Sterimol/B1: 2.46697	Sterimol/B2: 3.6191	Sterimol/B3: 4.63602
Sterimol/B4: 9.26343	Sterimol/L: 13.1304

Surface and Volume Properties
Accessible surface: 545.332	Positive charged surface: 256.955	Negative charged surface: 288.378	Volume: 277
Hydrophobic surface: 420.584	Hydrophilic surface: 124.748

Pharmacophoric Properties
Hydrogen bond donors: 1	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.