MMsINC Database Search


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MMsINC code: MMs00738780

Type: Neutral
Formula: C₁₆H₂₅Cl₂NO

SMILES:

Clc1cc(Cl)ccc1OCCCCCCNCCCC

InChI:

InChI=1/C16H25Cl2NO/c1-2-3-10-19-11-6-4-5-7-12-20-16-9-8-14(17)13-15(16)18/h8-9,13,19H,2-7,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3656 kcal/mol

Physical Properties
Molecular Weight: 318.288 g/mol	logS: -4.52206	SlogP: 5.3223	Reactive groups: 0

Topological Properties
Globularity: 0.0112049	Sterimol/B1: 2.38751	Sterimol/B2: 2.43929	Sterimol/B3: 3.48003
Sterimol/B4: 5.61148	Sterimol/L: 23.2733

Surface and Volume Properties
Accessible surface: 646.425	Positive charged surface: 409.913	Negative charged surface: 236.513	Volume: 319
Hydrophobic surface: 602.521	Hydrophilic surface: 43.904

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00738781
CHEMBRIDGE-ZINC02900301