MMsINC Database Search


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MMsINC code: MMs01397011

Type: Neutral
Formula: C₁₄H₁₀ClF₂NO₃

SMILES:

Clc1cc(COC(=O)c2cccnc2)c(OC(F)F)cc1

InChI:

InChI=1/C14H10ClF2NO3/c15-11-3-4-12(21-14(16)17)10(6-11)8-20-13(19)9-2-1-5-18-7-9/h1-7,14H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4488 kcal/mol

Physical Properties
Molecular Weight: 313.687 g/mol	logS: -3.14491	SlogP: 4.3797	Reactive groups: 0

Topological Properties
Globularity: 0.00934902	Sterimol/B1: 2.63291	Sterimol/B2: 2.64422	Sterimol/B3: 3.91306
Sterimol/B4: 6.74788	Sterimol/L: 14.8603

Surface and Volume Properties
Accessible surface: 508.595	Positive charged surface: 254.242	Negative charged surface: 254.352	Volume: 257.625
Hydrophobic surface: 369.448	Hydrophilic surface: 139.147

Pharmacophoric Properties
Hydrogen bond donors: 0	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.