MMsINC Database Search


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MMsINC code: MMs03211600

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cccc(Cl)c1N(CC)c1ccccc1CC(O)=O

InChI:

InChI=1/C16H15Cl2NO2/c1-2-19(16-12(17)7-5-8-13(16)18)14-9-4-3-6-11(14)10-15(20)21/h3-9H,2,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.95 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -4.96281	SlogP: 4.77847	Reactive groups: 0

Topological Properties
Globularity: 0.422141	Sterimol/B1: 2.33938	Sterimol/B2: 3.66499	Sterimol/B3: 6.10434
Sterimol/B4: 7.06687	Sterimol/L: 12.0448

Surface and Volume Properties
Accessible surface: 482.928	Positive charged surface: 260.816	Negative charged surface: 222.111	Volume: 284.875
Hydrophobic surface: 384.966	Hydrophilic surface: 97.962

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

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Ions/Tautomers related molecules

MMs03211601
PUBCHEM-ZINC05139652