MMsINC Database Search


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MMsINC code: MMs01358811

Type: Neutral
Formula: C₁₈H₁₅Cl₃N₂O₃

SMILES:

Clc1cc(Cl)ccc1C1(NC(=O)N(CCOc2ccccc2Cl)C1=O)C

InChI:

InChI=1/C18H15Cl3N2O3/c1-18(12-7-6-11(19)10-14(12)21)16(24)23(17(25)22-18)8-9-26-15-5-3-2-4-13(15)20/h2-7,10H,8-9H2,1H3,(H,22,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9916 kcal/mol

Physical Properties
Molecular Weight: 413.688 g/mol	logS: -6.17719	SlogP: 4.8043	Reactive groups: 0

Topological Properties
Globularity: 0.0940717	Sterimol/B1: 2.02557	Sterimol/B2: 4.49063	Sterimol/B3: 4.85006
Sterimol/B4: 6.39588	Sterimol/L: 18.5148

Surface and Volume Properties
Accessible surface: 602.441	Positive charged surface: 269.167	Negative charged surface: 333.273	Volume: 342.5
Hydrophobic surface: 525.409	Hydrophilic surface: 77.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.