MMsINC Database Search


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MMsINC code: MMs00437705

Type: Ionized
Formula: C₁₂H₁₆Cl₂NO+

SMILES:

Clc1c(cccc1Cl)C[NH2+]CC1OCCC1

InChI:

InChI=1/C12H15Cl2NO/c13-11-5-1-3-9(12(11)14)7-15-8-10-4-2-6-16-10/h1,3,5,10,15H,2,4,6-8H2/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4023 kcal/mol

Physical Properties
Molecular Weight: 261.172 g/mol	logS: -3.26459	SlogP: 2.5022	Reactive groups: 0

Topological Properties
Globularity: 0.0904544	Sterimol/B1: 2.48338	Sterimol/B2: 3.1689	Sterimol/B3: 3.89243
Sterimol/B4: 6.19693	Sterimol/L: 13.9797

Surface and Volume Properties
Accessible surface: 476.827	Positive charged surface: 286.966	Negative charged surface: 189.861	Volume: 240.875
Hydrophobic surface: 450.234	Hydrophilic surface: 26.593

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

search links for this molecule:

Parent related molecule:

MMs00437704
ASINEX-ZINC05019367