MMsINC Database Search


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MMsINC code: MMs00569493

Type: Neutral
Formula: C₂₂H₁₇Cl₂NO₃

SMILES:

Clc1ccc(cc1)C(=O)NC(C)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C22H17Cl2NO3/c1-14(25-21(26)16-2-8-18(23)9-3-16)15-6-12-20(13-7-15)28-22(27)17-4-10-19(24)11-5-17/h2-14H,1H3,(H,25,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2981 kcal/mol

Physical Properties
Molecular Weight: 414.288 g/mol	logS: -7.20876	SlogP: 5.7991	Reactive groups: 0

Topological Properties
Globularity: 0.0464892	Sterimol/B1: 2.34604	Sterimol/B2: 2.94032	Sterimol/B3: 4.01159
Sterimol/B4: 9.1882	Sterimol/L: 21.4308

Surface and Volume Properties
Accessible surface: 689.677	Positive charged surface: 298.093	Negative charged surface: 391.584	Volume: 372
Hydrophobic surface: 607.396	Hydrophilic surface: 82.281

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.