MMsINC Database Search


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MMsINC code: MMs00185046

Type: Neutral
Formula: C₁₄H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)N1CCCCC1C

InChI:

InChI=1/C14H17Cl2NO2/c1-10-4-2-3-7-17(10)14(18)9-19-13-6-5-11(15)8-12(13)16/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2897 kcal/mol

Physical Properties
Molecular Weight: 302.201 g/mol	logS: -4.05178	SlogP: 3.7732	Reactive groups: 0

Topological Properties
Globularity: 0.0372455	Sterimol/B1: 2.77267	Sterimol/B2: 3.12476	Sterimol/B3: 3.13975
Sterimol/B4: 6.82488	Sterimol/L: 15.6507

Surface and Volume Properties
Accessible surface: 519.73	Positive charged surface: 283.199	Negative charged surface: 236.531	Volume: 268.875
Hydrophobic surface: 477.241	Hydrophilic surface: 42.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.