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MMsINC code: MMs00742152

Type: Ionized
Formula: C₁₀H₁₄Cl₂NO₂+

SMILES:

Clc1c(OCC[NH2+]CCO)cccc1Cl

InChI:

InChI=1/C10H13Cl2NO2/c11-8-2-1-3-9(10(8)12)15-7-5-13-4-6-14/h1-3,13-14H,4-7H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5949 kcal/mol

Physical Properties
Molecular Weight: 251.133 g/mol	logS: -2.44385	SlogP: 0.9279	Reactive groups: 0

Topological Properties
Globularity: 0.0526196	Sterimol/B1: 2.82148	Sterimol/B2: 3.16711	Sterimol/B3: 3.75998
Sterimol/B4: 5.91429	Sterimol/L: 13.0708

Surface and Volume Properties
Accessible surface: 446.78	Positive charged surface: 278.009	Negative charged surface: 168.77	Volume: 221.5
Hydrophobic surface: 377.318	Hydrophilic surface: 69.462

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00742151
CHEMBRIDGE-ZINC02931971