MMsINC Database Search


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MMsINC code: MMs01698550

Type: Neutral
Formula: C₁₇H₁₄ClF₂NO₃

SMILES:

Clc1cc(NC(=O)\C=C\c2cccc(OC)c2OC(F)F)ccc1

InChI:

InChI=1/C17H14ClF2NO3/c1-23-14-7-2-4-11(16(14)24-17(19)20)8-9-15(22)21-13-6-3-5-12(18)10-13/h2-10,17H,1H3,(H,21,22)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9425 kcal/mol

Physical Properties
Molecular Weight: 353.752 g/mol	logS: -4.77961	SlogP: 5.0218	Reactive groups: 0

Topological Properties
Globularity: 0.0267313	Sterimol/B1: 3.53222	Sterimol/B2: 3.60414	Sterimol/B3: 4.85646
Sterimol/B4: 5.02628	Sterimol/L: 18.2026

Surface and Volume Properties
Accessible surface: 574.346	Positive charged surface: 295.981	Negative charged surface: 278.365	Volume: 305.75
Hydrophobic surface: 448.443	Hydrophilic surface: 125.903

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.