MMsINC Database Search


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MMsINC code: MMs00182956

Type: Neutral
Formula: C₁₇H₁₆Cl₃NO₃

SMILES:

ClC(Cl)(Cl)C(OCc1ccccc1)NC(OCc1ccccc1)=O

InChI:

InChI=1/C17H16Cl3NO3/c18-17(19,20)15(23-11-13-7-3-1-4-8-13)21-16(22)24-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7624 kcal/mol

Physical Properties
Molecular Weight: 388.678 g/mol	logS: -5.80686	SlogP: 5.7786	Reactive groups: 0

Topological Properties
Globularity: 0.0562392	Sterimol/B1: 2.54259	Sterimol/B2: 3.57793	Sterimol/B3: 4.567
Sterimol/B4: 9.2836	Sterimol/L: 17.0556

Surface and Volume Properties
Accessible surface: 641.115	Positive charged surface: 271.815	Negative charged surface: 369.3	Volume: 337.125
Hydrophobic surface: 427.227	Hydrophilic surface: 213.888

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.