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APOLLO-ZINC00124318

MMsINC code: MMs00043084

Type: Ionized
Formula: C₈H₁₀ClN₂O+

SMILES:

Clc1ccccc1OCC(=[NH2+])N

InChI:

InChI=1/C8H9ClN2O/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H3,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3172 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 185.634 g/mol	logS: -2.62448	SlogP: -0.1649	Reactive groups: 1

Topological Properties
Globularity: 0.00919546	Sterimol/B1: 2.38634	Sterimol/B2: 2.38802	Sterimol/B3: 2.50023
Sterimol/B4: 6.27468	Sterimol/L: 12.2899

Surface and Volume Properties
Accessible surface: 379.258	Positive charged surface: 227.417	Negative charged surface: 151.84	Volume: 171.125
Hydrophobic surface: 248.728	Hydrophilic surface: 130.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs00043083
APOLLO-ZINC00124318