MMsINC Database Search


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MMsINC code: MMs00658026

Type: Neutral
Formula: C₁₅H₁₀ClF₃N₂O₃

SMILES:

Clc1cc(cnc1NC(=O)C1Oc2c(OC1)cccc2)C(F)(F)F

InChI:

InChI=1/C15H10ClF3N2O3/c16-9-5-8(15(17,18)19)6-20-13(9)21-14(22)12-7-23-10-3-1-2-4-11(10)24-12/h1-6,12H,7H2,(H,20,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3711 kcal/mol

Physical Properties
Molecular Weight: 358.703 g/mol	logS: -4.47487	SlogP: 3.8438	Reactive groups: 0

Topological Properties
Globularity: 0.0194654	Sterimol/B1: 2.96275	Sterimol/B2: 3.091	Sterimol/B3: 3.952
Sterimol/B4: 5.15238	Sterimol/L: 17.5533

Surface and Volume Properties
Accessible surface: 547.285	Positive charged surface: 247.287	Negative charged surface: 299.998	Volume: 277
Hydrophobic surface: 374.665	Hydrophilic surface: 172.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.