MMsINC Database Search


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MMsINC code: MMs00043800

Type: Ionized
Formula: C₉H₁₂Cl₂NO+

SMILES:

Clc1cc(cc(Cl)c1O)C[NH+](C)C

InChI:

InChI=1/C9H11Cl2NO/c1-12(2)5-6-3-7(10)9(13)8(11)4-6/h3-4,13H,5H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9735 kcal/mol

Physical Properties
Molecular Weight: 221.107 g/mol	logS: -2.33857	SlogP: 1.6099	Reactive groups: 0

Topological Properties
Globularity: 0.110676	Sterimol/B1: 2.3062	Sterimol/B2: 3.4131	Sterimol/B3: 4.21334
Sterimol/B4: 5.97155	Sterimol/L: 11.7414

Surface and Volume Properties
Accessible surface: 410.352	Positive charged surface: 238.831	Negative charged surface: 171.521	Volume: 199.625
Hydrophobic surface: 319.933	Hydrophilic surface: 90.419

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00043799
APOLLO-ZINC00152731