MMsINC Database Search


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MMsINC code: MMs03433052

Type: Neutral
Formula: C₁₈H₁₇Cl₃N₂O₂

SMILES:

Clc1cc(NC(=O)N2CCC(O)(CC2)c2ccc(Cl)cc2)ccc1Cl

InChI:

InChI=1/C18H17Cl3N2O2/c19-13-3-1-12(2-4-13)18(25)7-9-23(10-8-18)17(24)22-14-5-6-15(20)16(21)11-14/h1-6,11,25H,7-10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2815 kcal/mol

Physical Properties
Molecular Weight: 399.705 g/mol	logS: -5.64281	SlogP: 5.4738	Reactive groups: 0

Topological Properties
Globularity: 0.0786571	Sterimol/B1: 3.22082	Sterimol/B2: 3.51624	Sterimol/B3: 4.55234
Sterimol/B4: 5.98704	Sterimol/L: 19.4348

Surface and Volume Properties
Accessible surface: 617.67	Positive charged surface: 277.535	Negative charged surface: 340.135	Volume: 338.25
Hydrophobic surface: 558.181	Hydrophilic surface: 59.489

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.