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MMsINC code: MMs01654272

Type: Neutral
Formula: C₂₀H₁₉ClF₂NO₃+

SMILES:

Clc1cc2c(OC(=O)C=C2C[NH+](Cc2ccc(OC(F)F)cc2)C)cc1C

InChI:

InChI=1/C20H18ClF2NO3/c1-12-7-18-16(9-17(12)21)14(8-19(25)27-18)11-24(2)10-13-3-5-15(6-4-13)26-20(22)23/h3-9,20H,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0532 kcal/mol

Physical Properties
Molecular Weight: 394.825 g/mol	logS: -5.451	SlogP: 3.95342	Reactive groups: 0

Topological Properties
Globularity: 0.0718084	Sterimol/B1: 2.13744	Sterimol/B2: 3.27236	Sterimol/B3: 3.74521
Sterimol/B4: 8.93736	Sterimol/L: 15.4088

Surface and Volume Properties
Accessible surface: 613.007	Positive charged surface: 330.699	Negative charged surface: 282.308	Volume: 351.75
Hydrophobic surface: 430.847	Hydrophilic surface: 182.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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

MMs01654273
ENAMINE-ZINC06084754