MMsINC Database Search


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MMsINC code: MMs00725551

Type: Ionized
Formula: C₉H₁₂Cl₂NO+

SMILES:

Clc1cc(OCC[NH2+]C)ccc1Cl

InChI:

InChI=1/C9H11Cl2NO/c1-12-4-5-13-7-2-3-8(10)9(11)6-7/h2-3,6,12H,4-5H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0351 kcal/mol

Physical Properties
Molecular Weight: 221.107 g/mol	logS: -2.64639	SlogP: 1.5654	Reactive groups: 0

Topological Properties
Globularity: 0.0421437	Sterimol/B1: 2.45479	Sterimol/B2: 3.23027	Sterimol/B3: 3.28376
Sterimol/B4: 5.11684	Sterimol/L: 14.0979

Surface and Volume Properties
Accessible surface: 426.873	Positive charged surface: 253.813	Negative charged surface: 173.06	Volume: 199.5
Hydrophobic surface: 364.452	Hydrophilic surface: 62.421

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00725550
CHEMBRIDGE-ZINC02845368