MMsINC Database Search


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MMsINC code: MMs00597281

Type: Neutral
Formula: C₉H₈Cl₃NO₃

SMILES:

ClC(Cl)(Cl)C(O)NC(=O)c1ccccc1O

InChI:

InChI=1/C9H8Cl3NO3/c10-9(11,12)8(16)13-7(15)5-3-1-2-4-6(5)14/h1-4,8,14,16H,(H,13,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9721 kcal/mol

Physical Properties
Molecular Weight: 284.526 g/mol	logS: -3.25501	SlogP: 2.2305	Reactive groups: 0

Topological Properties
Globularity: 0.0670916	Sterimol/B1: 2.54972	Sterimol/B2: 3.20051	Sterimol/B3: 4.47027
Sterimol/B4: 5.86138	Sterimol/L: 13.4819

Surface and Volume Properties
Accessible surface: 441.155	Positive charged surface: 152.753	Negative charged surface: 288.402	Volume: 216.125
Hydrophobic surface: 170.806	Hydrophilic surface: 270.349

Pharmacophoric Properties
Hydrogen bond donors: 3	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.