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MMsINC code: MMs02311073

Type: Ionized
Formula: C₁₁H₁₆Cl₂NO₂+

SMILES:

ClCC[NH+](Cc1cc(O)ccc1O)CCCl

InChI:

InChI=1/C11H15Cl2NO2/c12-3-5-14(6-4-13)8-9-7-10(15)1-2-11(9)16/h1-2,7,15-16H,3-6,8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0863 kcal/mol

Physical Properties
Molecular Weight: 265.16 g/mol	logS: -2.0386	SlogP: 1.2267	Reactive groups: 1

Topological Properties
Globularity: 0.261001	Sterimol/B1: 3.30578	Sterimol/B2: 4.41803	Sterimol/B3: 4.84203
Sterimol/B4: 5.83514	Sterimol/L: 12.9274

Surface and Volume Properties
Accessible surface: 472.554	Positive charged surface: 255.107	Negative charged surface: 217.447	Volume: 240
Hydrophobic surface: 247.861	Hydrophilic surface: 224.693

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

MMs02311072
NCID-ZINC01675791