MMsINC Database Search


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MMsINC code: MMs01687305

Type: Ionized
Formula: C₁₉H₁₈Cl₂NO₂+

SMILES:

Clc1cc(Cl)ccc1C[NH+](CC1=CC(Oc2c1ccc(c2)C)=O)C

InChI:

InChI=1/C19H17Cl2NO2/c1-12-3-6-16-14(8-19(23)24-18(16)7-12)11-22(2)10-13-4-5-15(20)9-17(13)21/h3-9H,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9676 kcal/mol

Physical Properties
Molecular Weight: 363.264 g/mol	logS: -6.36449	SlogP: 3.58552	Reactive groups: 0

Topological Properties
Globularity: 0.074271	Sterimol/B1: 2.16219	Sterimol/B2: 3.39459	Sterimol/B3: 3.70805
Sterimol/B4: 8.67807	Sterimol/L: 15.9432

Surface and Volume Properties
Accessible surface: 575.347	Positive charged surface: 306.471	Negative charged surface: 268.876	Volume: 332.375
Hydrophobic surface: 478.868	Hydrophilic surface: 96.479

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01687304
ENAMINE-ZINC06625478