MMsINC Database Search


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MMsINC code: MMs02659844

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

ClC1(Cl)C(=O)C2C3N(c4c(cccc4)C3(CCC2)C)C1=O

InChI:

InChI=1/C16H15Cl2NO2/c1-15-8-4-5-9-12(15)19(11-7-3-2-6-10(11)15)14(21)16(17,18)13(9)20/h2-3,6-7,9,12H,4-5,8H2,1H3/t9-,12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3948 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -4.63197	SlogP: 3.6361	Reactive groups: 0

Topological Properties
Globularity: 0.211496	Sterimol/B1: 2.19284	Sterimol/B2: 2.39389	Sterimol/B3: 5.07972
Sterimol/B4: 7.76495	Sterimol/L: 11.9904

Surface and Volume Properties
Accessible surface: 472.587	Positive charged surface: 218.72	Negative charged surface: 253.866	Volume: 277
Hydrophobic surface: 294.023	Hydrophilic surface: 178.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.