MMsINC Database Search


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MMsINC code: MMs02377214

Type: Ionized
Formula: C₁₂H₁₆Cl₂NO+

SMILES:

Clc1cc(Cl)ccc1C(O)C1[NH2+]CCCC1

InChI:

InChI=1/C12H15Cl2NO/c13-8-4-5-9(10(14)7-8)12(16)11-3-1-2-6-15-11/h4-5,7,11-12,15-16H,1-3,6H2/p+1/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5266 kcal/mol

Physical Properties
Molecular Weight: 261.172 g/mol	logS: -3.12118	SlogP: 2.2382	Reactive groups: 0

Topological Properties
Globularity: 0.138963	Sterimol/B1: 2.33467	Sterimol/B2: 3.53505	Sterimol/B3: 4.74414
Sterimol/B4: 5.31345	Sterimol/L: 13.5478

Surface and Volume Properties
Accessible surface: 454.414	Positive charged surface: 248.027	Negative charged surface: 206.387	Volume: 239.5
Hydrophobic surface: 398.405	Hydrophilic surface: 56.009

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

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:

MMs02377213
NCID-ZINC01873710