MMsINC Database Search


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MMsINC code: MMs03543329

Type: Neutral
Formula: C₁₆H₁₅Cl₂N₂O+

SMILES:

Clc1cc(ccc1Cl)C[n+]1c2c([nH]c1C(O)C)cccc2

InChI:

InChI=1/C16H14Cl2N2O/c1-10(21)16-19-14-4-2-3-5-15(14)20(16)9-11-6-7-12(17)13(18)8-11/h2-8,10,21H,9H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7264 kcal/mol

Physical Properties
Molecular Weight: 322.215 g/mol	logS: -4.84073	SlogP: 4.2257	Reactive groups: 0

Topological Properties
Globularity: 0.175344	Sterimol/B1: 2.45747	Sterimol/B2: 2.87518	Sterimol/B3: 4.58752
Sterimol/B4: 8.95482	Sterimol/L: 13.1209

Surface and Volume Properties
Accessible surface: 521.975	Positive charged surface: 248.11	Negative charged surface: 273.865	Volume: 289
Hydrophobic surface: 416.105	Hydrophilic surface: 105.87

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

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: no related molecules available.