MMsINC Database Search


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MMsINC code: MMs02961990

Type: Ionized
Formula: C₁₀H₁₅ClNO₂+

SMILES:

Clc1ccccc1OCC[NH2+]CCO

InChI:

InChI=1/C10H14ClNO2/c11-9-3-1-2-4-10(9)14-8-6-12-5-7-13/h1-4,12-13H,5-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0108 kcal/mol

Physical Properties
Molecular Weight: 216.688 g/mol	logS: -1.70956	SlogP: 0.2745	Reactive groups: 0

Topological Properties
Globularity: 0.0536748	Sterimol/B1: 2.81648	Sterimol/B2: 3.2055	Sterimol/B3: 3.84391
Sterimol/B4: 4.69178	Sterimol/L: 13.0122

Surface and Volume Properties
Accessible surface: 424.741	Positive charged surface: 292.355	Negative charged surface: 132.386	Volume: 210.25
Hydrophobic surface: 355.707	Hydrophilic surface: 69.034

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

search links for this molecule:

Parent related molecule:

MMs02961989
PUBCHEM-ZINC02932970