MMsINC Database Search


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MMsINC code: MMs00742169

Type: Ionized
Formula: C₁₁H₁₇ClNO₂+

SMILES:

Clc1ccccc1OCC[NH2+]CCOC

InChI:

InChI=1/C11H16ClNO2/c1-14-8-6-13-7-9-15-11-5-3-2-4-10(11)12/h2-5,13H,6-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7983 kcal/mol

Physical Properties
Molecular Weight: 230.715 g/mol	logS: -2.05474	SlogP: 0.9286	Reactive groups: 0

Topological Properties
Globularity: 0.0646502	Sterimol/B1: 2.41765	Sterimol/B2: 2.42545	Sterimol/B3: 4.17158
Sterimol/B4: 6.48938	Sterimol/L: 13.2782

Surface and Volume Properties
Accessible surface: 457.493	Positive charged surface: 339.52	Negative charged surface: 117.973	Volume: 228.375
Hydrophobic surface: 424.973	Hydrophilic surface: 32.52

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00742168
CHEMBRIDGE-ZINC02932008