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MMsINC code: MMs02219180

Type: Ionized
Formula: C₁₆H₁₈Cl₂NO₂+

SMILES:

Clc1ccc(cc1)C([NH2+]CCO)C(O)c1ccc(Cl)cc1

InChI:

InChI=1/C16H17Cl2NO2/c17-13-5-1-11(2-6-13)15(19-9-10-20)16(21)12-3-7-14(18)8-4-12/h1-8,15-16,19-21H,9-10H2/p+1/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3423 kcal/mol

Physical Properties
Molecular Weight: 327.231 g/mol	logS: -3.93239	SlogP: 2.5148	Reactive groups: 0

Topological Properties
Globularity: 0.184315	Sterimol/B1: 2.6308	Sterimol/B2: 3.2912	Sterimol/B3: 4.89365
Sterimol/B4: 6.87503	Sterimol/L: 16.7356

Surface and Volume Properties
Accessible surface: 559.82	Positive charged surface: 302.869	Negative charged surface: 256.951	Volume: 302.5
Hydrophobic surface: 473.185	Hydrophilic surface: 86.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02219179
NCID-ZINC01555485