MMsINC Database Search


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MMsINC code: MMs00370937

Type: Ionized
Formula: C₁₃H₁₅ClNO₂+

SMILES:

Clc1cc(ccc1OC)-c1oc(cc1)C[NH2+]C

InChI:

InChI=1/C13H14ClNO2/c1-15-8-10-4-6-12(17-10)9-3-5-13(16-2)11(14)7-9/h3-7,15H,8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.207 kcal/mol

Physical Properties
Molecular Weight: 252.721 g/mol	logS: -4.03241	SlogP: 2.5682	Reactive groups: 0

Topological Properties
Globularity: 0.0241137	Sterimol/B1: 2.2909	Sterimol/B2: 2.46595	Sterimol/B3: 3.30287
Sterimol/B4: 7.03105	Sterimol/L: 15.159

Surface and Volume Properties
Accessible surface: 492.69	Positive charged surface: 334.074	Negative charged surface: 158.615	Volume: 243.625
Hydrophobic surface: 426.538	Hydrophilic surface: 66.152

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:

MMs00370936
ASINEX-ZINC04786607