MMsINC Database Search


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MMsINC code: MMs01557866

Type: Neutral
Formula: C₁₇H₁₄ClF₂NO₄

SMILES:

Clc1cc(F)c(F)cc1C(OCC(=O)NCc1cc(OC)ccc1)=O

InChI:

InChI=1/C17H14ClF2NO4/c1-24-11-4-2-3-10(5-11)8-21-16(22)9-25-17(23)12-6-14(19)15(20)7-13(12)18/h2-7H,8-9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8699 kcal/mol

Physical Properties
Molecular Weight: 369.751 g/mol	logS: -5.08171	SlogP: 3.3664	Reactive groups: 0

Topological Properties
Globularity: 0.0377976	Sterimol/B1: 2.31149	Sterimol/B2: 3.5898	Sterimol/B3: 5.16012
Sterimol/B4: 5.18397	Sterimol/L: 19.9331

Surface and Volume Properties
Accessible surface: 612.515	Positive charged surface: 335.319	Negative charged surface: 277.196	Volume: 309.625
Hydrophobic surface: 517.333	Hydrophilic surface: 95.182

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.