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MMsINC code: MMs02377210

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5358 kcal/mol

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

Topological Properties
Globularity: 0.157097	Sterimol/B1: 2.78888	Sterimol/B2: 3.60315	Sterimol/B3: 4.02004
Sterimol/B4: 6.04244	Sterimol/L: 13.6384

Surface and Volume Properties
Accessible surface: 453.25	Positive charged surface: 263.292	Negative charged surface: 189.958	Volume: 239.5
Hydrophobic surface: 396.27	Hydrophilic surface: 56.98

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:

MMs02377209
NCID-ZINC01873708