MMsINC Database Search


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MMsINC code: MMs03466849

Type: Ionized
Formula: C₉H₁₁ClN+

SMILES:

Clc1ccc(cc1)C1[NH+](C1)C

InChI:

InChI=1/C9H10ClN/c1-11-6-9(11)7-2-4-8(10)5-3-7/h2-5,9H,6H2,1H3/p+1/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3593 kcal/mol

Physical Properties
Molecular Weight: 168.647 g/mol	logS: -2.11507	SlogP: 1.0049	Reactive groups: 1

Topological Properties
Globularity: 0.0597702	Sterimol/B1: 2.65283	Sterimol/B2: 3.085	Sterimol/B3: 3.10924
Sterimol/B4: 4.50254	Sterimol/L: 12.3242

Surface and Volume Properties
Accessible surface: 372.19	Positive charged surface: 238.983	Negative charged surface: 133.207	Volume: 169.375
Hydrophobic surface: 332.588	Hydrophilic surface: 39.602

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

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:

MMs03466848
PUBCHEM-ZINC05967042