MMsINC Database Search


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MMsINC code: MMs02098841

Type: Neutral
Formula: C₁₈H₁₅Cl₃N₂O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)Nc1cc(Cl)cc(Cl)c1

InChI:

InChI=1/C18H15Cl3N2O2/c19-12-7-13(20)9-14(8-12)22-18(25)16-5-6-17(24)23(16)10-11-3-1-2-4-15(11)21/h1-4,7-9,16H,5-6,10H2,(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6286 kcal/mol

Physical Properties
Molecular Weight: 397.689 g/mol	logS: -5.85685	SlogP: 5.0429	Reactive groups: 0

Topological Properties
Globularity: 0.103902	Sterimol/B1: 2.49023	Sterimol/B2: 3.89637	Sterimol/B3: 4.7904
Sterimol/B4: 7.35382	Sterimol/L: 16.3457

Surface and Volume Properties
Accessible surface: 602.214	Positive charged surface: 260.81	Negative charged surface: 341.404	Volume: 334.875
Hydrophobic surface: 547.808	Hydrophilic surface: 54.406

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

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.