MMsINC Database Search


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MMsINC code: MMs01666288

Type: Neutral
Formula: C₁₇H₁₅Cl₃N₂O₂

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)CNC(=O)c1ccc(Cl)cc1)C

InChI:

InChI=1/C17H15Cl3N2O2/c1-10(14-7-6-13(19)8-15(14)20)22-16(23)9-21-17(24)11-2-4-12(18)5-3-11/h2-8,10H,9H2,1H3,(H,21,24)(H,22,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3955 kcal/mol

Physical Properties
Molecular Weight: 385.678 g/mol	logS: -6.00156	SlogP: 4.3495	Reactive groups: 0

Topological Properties
Globularity: 0.0363847	Sterimol/B1: 2.2098	Sterimol/B2: 3.19529	Sterimol/B3: 5.16437
Sterimol/B4: 5.68868	Sterimol/L: 20.4786

Surface and Volume Properties
Accessible surface: 627.81	Positive charged surface: 252.635	Negative charged surface: 375.175	Volume: 330.5
Hydrophobic surface: 525.054	Hydrophilic surface: 102.756

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.