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MMsINC code: MMs02607806

Type: Neutral
Formula: C₂₁H₁₆Cl₂F₃NO₄

SMILES:

Clc1cc(Cl)ccc1C=1C(=O)c2c(OC=1C(F)(F)F)c(CN1CCOCC1)c(O)cc2

InChI:

InChI=1/C21H16Cl2F3NO4/c22-11-1-2-12(15(23)9-11)17-18(29)13-3-4-16(28)14(10-27-5-7-30-8-6-27)19(13)31-20(17)21(24,25)26/h1-4,9,28H,5-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.609 kcal/mol

Physical Properties
Molecular Weight: 474.262 g/mol	logS: -6.91063	SlogP: 5.7662	Reactive groups: 1

Topological Properties
Globularity: 0.10069	Sterimol/B1: 2.47189	Sterimol/B2: 3.46184	Sterimol/B3: 5.71385
Sterimol/B4: 7.21205	Sterimol/L: 17.2559

Surface and Volume Properties
Accessible surface: 634.121	Positive charged surface: 316.711	Negative charged surface: 317.41	Volume: 373.375
Hydrophobic surface: 478.265	Hydrophilic surface: 155.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02607807
OTAVA-ZINC06147918