MMsINC Database Search


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MMsINC code: MMs00742033

Type: Ionized
Formula: C₁₂H₁₈Cl₂NO+

SMILES:

Clc1cccc(Cl)c1OCC[NH2+]CCCC

InChI:

InChI=1/C12H17Cl2NO/c1-2-3-7-15-8-9-16-12-10(13)5-4-6-11(12)14/h4-6,15H,2-3,7-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.127 kcal/mol

Physical Properties
Molecular Weight: 263.188 g/mol	logS: -3.69059	SlogP: 2.7357	Reactive groups: 0

Topological Properties
Globularity: 0.0415193	Sterimol/B1: 3.05948	Sterimol/B2: 3.22948	Sterimol/B3: 3.29373
Sterimol/B4: 5.55929	Sterimol/L: 15.5832

Surface and Volume Properties
Accessible surface: 494.744	Positive charged surface: 306.522	Negative charged surface: 188.222	Volume: 250.625
Hydrophobic surface: 448.574	Hydrophilic surface: 46.17

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00742032
CHEMBRIDGE-ZINC02931484