MMsINC Database Search


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MMsINC code: MMs01321538

Type: Neutral
Formula: C₁₇H₁₄ClF₂NO₅

SMILES:

Clc1cc(F)c(F)cc1C(OCC(=O)Nc1cc(OC)ccc1OC)=O

InChI:

InChI=1/C17H14ClF2NO5/c1-24-9-3-4-15(25-2)14(5-9)21-16(22)8-26-17(23)10-6-12(19)13(20)7-11(10)18/h3-7H,8H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.498 kcal/mol

Physical Properties
Molecular Weight: 385.75 g/mol	logS: -5.18805	SlogP: 3.4309	Reactive groups: 0

Topological Properties
Globularity: 0.0152806	Sterimol/B1: 2.552	Sterimol/B2: 2.65523	Sterimol/B3: 3.29907
Sterimol/B4: 9.28945	Sterimol/L: 16.8534

Surface and Volume Properties
Accessible surface: 616.442	Positive charged surface: 372.295	Negative charged surface: 244.147	Volume: 316.875
Hydrophobic surface: 529.122	Hydrophilic surface: 87.32

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.