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MMsINC code: MMs02473633

Type: Neutral
Formula: C₁₈H₁₄Cl₃NO₃

SMILES:

Clc1ccc(Cl)cc1NC(=O)CCC(=O)\C=C(/O)\c1ccc(Cl)cc1

InChI:

InChI=1/C18H14Cl3NO3/c19-12-3-1-11(2-4-12)17(24)10-14(23)6-8-18(25)22-16-9-13(20)5-7-15(16)21/h1-5,7,9-10,24H,6,8H2,(H,22,25)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4685 kcal/mol

Physical Properties
Molecular Weight: 398.673 g/mol	logS: -5.83283	SlogP: 5.5337	Reactive groups: 1

Topological Properties
Globularity: 0.00829629	Sterimol/B1: 2.68235	Sterimol/B2: 2.88423	Sterimol/B3: 3.77559
Sterimol/B4: 6.41122	Sterimol/L: 20.6151

Surface and Volume Properties
Accessible surface: 639.426	Positive charged surface: 263.151	Negative charged surface: 376.275	Volume: 335.75
Hydrophobic surface: 549.036	Hydrophilic surface: 90.39

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02473634 NCID-ZINC05545295	MMs02473635 NCID-ZINC05545295	MMs02473637 NCID-ZINC05545295
MMs02473636 NCID-ZINC05545295