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MMsINC code: MMs02584369

Type: Neutral
Formula: C₂₁H₁₇ClF₃NO₄

SMILES:

Clc1ccccc1C=1C(=O)c2c(OC=1C(F)(F)F)c(CN1CCOCC1)c(O)cc2

InChI:

InChI=1/C21H17ClF3NO4/c22-15-4-2-1-3-12(15)17-18(28)13-5-6-16(27)14(11-26-7-9-29-10-8-26)19(13)30-20(17)21(23,24)25/h1-6,27H,7-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.916 kcal/mol

Physical Properties
Molecular Weight: 439.817 g/mol	logS: -6.17634	SlogP: 5.1128	Reactive groups: 1

Topological Properties
Globularity: 0.100422	Sterimol/B1: 3.14072	Sterimol/B2: 4.92065	Sterimol/B3: 5.32649
Sterimol/B4: 6.00636	Sterimol/L: 15.9771

Surface and Volume Properties
Accessible surface: 618.718	Positive charged surface: 350.787	Negative charged surface: 267.931	Volume: 358
Hydrophobic surface: 460.644	Hydrophilic surface: 158.074

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: 1

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Ions/Tautomers related molecules

MMs02584370
OTAVA-ZINC04530241